<i>N</i>-(4-Chlorophenyl)-4-methoxy-3-(propanamido)benzamide cyclohexane hemisolvate
Zhong, Zhaojin; Li, Zhuorong; Gong, Ningbo; Li, Yanping; Acta Crystallographica Section E 68 (2012) o1480–; doi:10.1107/S1600536812016480

data_2234775
_publ_section_title
;
 <i>N</i>-(4-Chlorophenyl)-4-methoxy-3-(propanamido)benzamide cyclohexane
 hemisolvate
;
_journal_coeditor_code           RN2093
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1480
_journal_paper_doi               10.1107/S1600536812016480
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H17 Cl N2 O3, 0.5C6 H12'
_chemical_formula_moiety         'C17 H17 Cl N2 O3, 0.5(C6 H12)'
_chemical_formula_sum            'C20 H23 Cl N2 O3'
_chemical_formula_weight         374.86
_chemical_name_systematic
;
<i>N</i>-(4-Chlorophenyl)-4-methoxy-3-(propanamido)benzamide cyclohexane
hemisolvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.005(3)
_cell_length_b                   18.953(4)
_cell_length_c                   14.811(3)
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      70.93
_cell_measurement_theta_min      4.06
_cell_volume                     3887.7(18)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics
'ORTEPII (Johnson,1976) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 22
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku MicroMax 002+'
_diffrn_measurement_method       \w_and_k
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22780
_diffrn_reflns_theta_full        70.93
_diffrn_reflns_theta_max         70.93
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.236
_refine_ls_abs_structure_details
'Flack, H. D. (1983). <i>Acta Cryst.</i> A<b>39</b>, 876--881.'
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         5742
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0892P)^2^+0.5054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                5349
_reflns_number_total             5742
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2093.cif
_cod_data_source_block           I
_cod_original_cell_volume        3887.8(18)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C20 H23 Cl1 N2 O3'
_cod_database_code               2234775
_cod_database_fobs_code          2234775