(<i>Z</i>)-2-(4-Methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
Ravi, A. J.; Vinduvahini, M.; Vinayaka, A. C.; Sadashiva, M. P.; Devarajegowda, H. C.; IUCrData 2 (2017) x170043–; doi:10.1107/S2414314617000438

data_1545496
_publ_section_title
;
 (<i>Z</i>)-2-(4-Methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
;
_journal_coeditor_code           FF4012
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170043
_journal_paper_doi               10.1107/S2414314617000438
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C23 H19 N O3'
_chemical_formula_moiety         'C23 H19 N O3'
_chemical_formula_sum            'C23 H19 N O3'
_chemical_formula_weight         357.39
_chemical_melting_point          375
_chemical_name_systematic
;
(<i>Z</i>)-2-(4-Methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.329(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1567(5)
_cell_length_b                   8.5396(4)
_cell_length_c                   21.8019(10)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.270
_cell_measurement_theta_min      4.110
_cell_volume                     1865.96(15)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18393
_diffrn_reflns_theta_full        64.270
_diffrn_reflns_theta_max         64.270
_diffrn_reflns_theta_min         4.110
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.0053(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.2139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                2801
_reflns_number_total             3060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4012sup1.cif
_cod_data_source_block           I
_cod_database_code               1545496
_cod_database_fobs_code          1545496
_shelx_hkl_checksum              62484
_shelx_res_checksum              3997