The crystal structure of ethyl 5-(4-(diphenylamino)phenyl)thiophene-2-carboxylate, C25H21NO2S
Wang, Chang; Bai, Tao; Liu, Zhaod-Di; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 519–520; doi:10.1515/ncrs-2019-0725

data_8105158
_publ_section_title
;
 The crystal structure of ethyl
 5-(4-(diphenylamino)phenyl)thiophene-2-carboxylate, C25H21NO2S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              519
_journal_page_last               520
_journal_paper_doi               10.1515/ncrs-2019-0725
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C25 H21 N O2 S'
_chemical_formula_weight         399.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.21802(18)
_cell_length_b                   7.42687(17)
_cell_length_c                   34.2757(8)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7890
_cell_measurement_theta_min      2.3670
_cell_volume                     2091.57(8)
_computing_cell_refinement       '[5]'
_computing_data_collection       '[5]'
_computing_data_reduction        '[5]'
_computing_molecular_graphics    '[6]'
_computing_publication_material  '[6]'
_computing_structure_refinement  '[6]'
_computing_structure_solution    '[5]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            13285
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Oxford Diffraction, 2019[5]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.2619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                2942
_reflns_number_total             3681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2019-0725_suppl.cif
_cod_data_source_block           lzd7
_cod_database_code               8105158