4-Chloro-<i>N</i>-(2,6-dimethylphenyl)benzamide
Gowda, B. Thimme; Tokarčík, Miroslav; Kožíšek, Jozef; Sowmya, B. P.; Fuess, Hartmut; Acta Crystallographica Section E 64 (2008) o1365–; doi:10.1107/S1600536808019120

data_2218676
_publ_section_title
;
 4-Chloro-<i>N</i>-(2,6-dimethylphenyl)benzamide
;
_journal_coeditor_code           DN2356
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1365
_journal_paper_doi               10.1107/S1600536808019120
_journal_volume                  64
_journal_year                    2008
_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
;
4-Chloro-<i>N</i>-(2,6-dimethylphenyl)benzamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                91.880(2)
_cell_angle_beta                 113.623(2)
_cell_angle_gamma                90.3676(18)
_cell_formula_units_Z            6
_cell_length_a                   12.2696(3)
_cell_length_b                   13.6249(4)
_cell_length_c                   13.7981(4)
_cell_measurement_reflns_used    16102
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2527
_cell_measurement_theta_min      3.176
_cell_volume                     2111.74(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2002)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2003) and WinGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63529
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         5.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction (2007); based on Clark & Reid
(1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                3945
_reflns_number_total             8072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2356.cif
_cod_data_source_block           I
_cod_original_cell_volume        2111.74(10)
_cod_database_code               2218676
_cod_database_fobs_code          2218676