<i>N</i>-(3-Chlorophenyl)-3-methylbenzamide hemihydrate
Rodrigues, Vinola Zeena; Tokarčík, Miroslav; Gowda, B. Thimme; Kožíšek, Jozef; Acta Crystallographica Section E 66 (2010) o997–; doi:10.1107/S1600536810010354

data_2225477
_publ_section_title
;
 <i>N</i>-(3-Chlorophenyl)-3-methylbenzamide hemihydrate
;
_journal_coeditor_code           BT5221
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o997
_journal_paper_doi               10.1107/S1600536810010354
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C14 H12 Cl N O, 0.5H2 O'
_chemical_formula_sum            'C14 H13 Cl N O1.5'
_chemical_formula_weight         254.71
_chemical_name_systematic
;
<i>N</i>-(3-Chlorophenyl)-3-methylbenzamide hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.365(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6497(3)
_cell_length_b                   12.6829(5)
_cell_length_c                   25.9694(10)
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.5558
_cell_measurement_theta_min      2.3588
_cell_volume                     2508.52(17)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2002)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and WinGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.434
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with a Ruby Gemini detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19774
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+1.9211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                1894
_reflns_number_total             2277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5221.cif
_cod_data_source_block           I
_cod_original_cell_volume        2508.54(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H13 Cl1 N1 O1.5'
_cod_database_code               2225477
_cod_database_fobs_code          2225477