data_99srv218 _audit_creation_method SHELXL _chemical_name_systematic ; 4-(dimethylamino)-4'-(methyxycarbonyl)-diphenylacetylene ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H17 N O2' _chemical_formula_weight 279.33 _chemical_melting_point '442 K' _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 6.1172(12) _cell_length_b 7.4600(15) _cell_length_c 32.942(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1504.0 _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 24 _cell_measurement_theta_min 23.5 _cell_measurement_theta_max 30.7 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.263 _exptl_crystal_density_method ? _exptl_crystal_F_000 592 _exptl_absorpt_coefficient_mu 0.656 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.7631 _exptl_absorpt_correction_T_max 1.0000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku AFC6S 4-circle diffractometer' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.5 _diffrn_reflns_number 2060 _diffrn_reflns_av_R_equivalents 0.0554 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 5.36 _diffrn_reflns_theta_max 74.97 _reflns_number_total 1481 _reflns_number_observed 1231 _reflns_observed_criterion >2sigma(I) _computing_data_collection AFC/MSC _computing_cell_refinement AFC/MSC _computing_data_reduction TEXSAN _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement on F^2^ for ALL reflections except for 14 flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.4390P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.42(48) _refine_ls_number_reflns 1467 _refine_ls_number_parameters 199 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0708 _refine_ls_R_factor_obs 0.0503 _refine_ls_wR_factor_all 0.1972 _refine_ls_wR_factor_obs 0.1309 _refine_ls_goodness_of_fit_all 1.067 _refine_ls_goodness_of_fit_obs 1.105 _refine_ls_restrained_S_all 1.497 _refine_ls_restrained_S_obs 1.104 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group N N 0.8171(6) 0.4869(5) 0.65593(9) 0.0280(9) Uani 1 d . . O1 O -0.2647(4) 0.4357(4) 0.31141(8) 0.0333(7) Uani 1 d . . C1 C 0.4453(7) 0.5018(6) 0.49893(12) 0.0269(9) Uani 1 d . . C2 C 0.3544(6) 0.5063(5) 0.46694(11) 0.0260(9) Uani 1 d . . O2 O 0.0348(5) 0.5468(5) 0.28068(9) 0.0442(9) Uani 1 d . . C3 C 1.0042(7) 0.6019(6) 0.66565(13) 0.0308(9) Uani 1 d . . C4 C 0.6913(7) 0.4093(7) 0.68899(11) 0.0320(10) Uani 1 d . . C5 C -0.0567(6) 0.4973(6) 0.31112(11) 0.0253(9) Uani 1 d . . C6 C -0.3783(7) 0.4438(8) 0.27315(12) 0.0382(12) Uani 1 d . . C11 C 0.5444(6) 0.4954(5) 0.53839(11) 0.0252(9) Uani 1 d . . C12 C 0.7460(6) 0.5807(6) 0.54666(11) 0.0250(9) Uani 1 d . . C13 C 0.8349(6) 0.5806(5) 0.58519(13) 0.0253(9) Uani 1 d . . C14 C 0.7269(6) 0.4926(6) 0.61747(12) 0.0220(8) Uani 1 d . . C15 C 0.5257(6) 0.4068(5) 0.60898(11) 0.0236(9) Uani 1 d . . C16 C 0.4361(5) 0.4091(5) 0.57045(11) 0.0249(9) Uani 1 d . . C21 C 0.2477(6) 0.5070(6) 0.42805(12) 0.0252(9) Uani 1 d . . C22 C 0.3522(6) 0.5794(6) 0.39443(11) 0.0266(9) Uani 1 d . . C23 C 0.2545(6) 0.5751(6) 0.35646(12) 0.0275(9) Uani 1 d . . C24 C 0.0445(6) 0.4951(6) 0.35203(11) 0.0247(9) Uani 1 d . . C25 C -0.0629(6) 0.4226(5) 0.38561(11) 0.0252(9) Uani 1 d . . C26 C 0.0366(7) 0.4284(6) 0.42354(11) 0.0262(9) Uani 1 d . .