2-Chloro-<i>N</i>-(2,6-dimethylphenyl)benzamide
Rodrigues, Vinola Z.; Gowda, B. Thimme; Sivý, Július; Vrábel, Viktor; Kožíšek, Jozef; Acta Crystallographica Section E 68 (2012) o1408–; doi:10.1107/S1600536812015607

data_2234528
_publ_section_title
;
 2-Chloro-<i>N</i>-(2,6-dimethylphenyl)benzamide
;
_journal_coeditor_code           BT5865
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1408
_journal_paper_doi               10.1107/S1600536812015607
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H14 Cl N O'
_chemical_formula_moiety         'C15 H14 Cl N O'
_chemical_formula_sum            'C15 H14 Cl N O'
_chemical_formula_weight         259.72
_chemical_name_systematic
;
2-Chloro-<i>N</i>-(2,6-dimethylphenyl)benzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.778(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8322(3)
_cell_length_b                   12.7817(10)
_cell_length_c                   21.8544(12)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.4964
_cell_measurement_theta_min      3.686
_cell_volume                     1349.68(15)
_computing_cell_refinement
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008), <i>PLATON</i> (Spek, 2009)
and <i>WinGX</i>
(Farrugia, 1999)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.434
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18665
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    0.27
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2009),
based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+2.4052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                1735
_reflns_number_total             2469
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5865.cif
_cod_data_source_block           I
_cod_original_cell_volume        1349.69(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234528
_cod_database_fobs_code          2234528