Crystal structure of (E)-4-chloro-N′-(4-(diethylamino)benzylidene)benzohydrazide, C18H20ClN3O
Jiang, Xue-Yue; Chen, Lan-Lan; Hu, Sen-Sen; Liu, He-Yu; Xu, Hua-Jie; Song, Chong-Fu; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 557–559; doi:10.1515/ncrs-2015-0187

data_8106939
_publ_section_title
;
 Crystal structure of
 (E)-4-chloro-N&#x2032;-(4-(diethylamino)benzylidene)benzohydrazide,
 C18H20ClN3O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              557
_journal_page_last               559
_journal_paper_doi               10.1515/ncrs-2015-0187
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C18 H20 Cl N3 O'
_chemical_formula_weight         329.82
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.324(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0099(3)
_cell_length_b                   16.2337(6)
_cell_length_c                   21.0714(7)
_cell_measurement_reflns_used    5486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1778
_cell_measurement_theta_min      2.8950
_cell_volume                     3423.1(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19165
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.046
_exptl_absorpt_coefficient_mu    0.231
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2937
_reflns_number_total             6033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0187_suppl.cif
_cod_data_source_block           jxy-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106939
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              17986
_shelx_hkl_checksum              14510