3-(4-Chloroanilino)-2,5-dimethylcyclohex-2-en-1-one
North, Henry; Wutoh, Kwame; Odoom, M'egya K.; Karla, Pradeep; Scott, Kenneth R.; Butcher, Ray J.; Acta Crystallographica Section E 67 (2011) o1283–o1284; doi:10.1107/S1600536811005678

data_2230016
_publ_section_title
;
 3-(4-Chloroanilino)-2,5-dimethylcyclohex-2-en-1-one
;
_journal_coeditor_code           HG2794
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1283
_journal_page_last               o1284
_journal_paper_doi               10.1107/S1600536811005678
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H16 Cl N O'
_chemical_formula_moiety         'C14 H16 Cl N O'
_chemical_formula_sum            'C14 H16 Cl N O'
_chemical_formula_weight         249.73
_chemical_name_systematic
;
3-(4-Chloroanilino)-2,5-dimethylcyclohex-2-en-1-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.904(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0775(5)
_cell_length_b                   8.8106(5)
_cell_length_c                   12.5794(7)
_cell_measurement_reflns_used    1339
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      73.9265
_cell_measurement_theta_min      5.0156
_cell_volume                     663.54(8)
_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    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2292
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         6.16
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details 'Flack (1983), <b>259 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.58(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0537
_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^)+(0.1145P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                1417
_reflns_number_total             1705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2794.cif
_cod_data_source_block           I
_cod_original_cell_volume        663.50(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230016
_cod_database_fobs_code          2230016