4-(4-Chlorophenyl)-8-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Badahdah, Khadija O.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o2596–; doi:10.1107/S1600536811036142

data_2232108
_publ_section_title
;
 4-(4-Chlorophenyl)-8-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
;
_journal_coeditor_code           XU5320
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2596
_journal_paper_doi               10.1107/S1600536811036142
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H15 Cl N2 O'
_chemical_formula_moiety         'C17 H15 Cl N2 O'
_chemical_formula_sum            'C17 H15 Cl N2 O'
_chemical_formula_weight         298.76
_chemical_name_systematic
;
4-(4-Chlorophenyl)-8-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.229(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6304(4)
_cell_length_b                   18.7399(4)
_cell_length_c                   8.5209(2)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.11
_cell_measurement_theta_min      3.34
_cell_volume                     2974.89(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10387
_diffrn_reflns_theta_full        74.28
_diffrn_reflns_theta_max         74.28
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  0.9351
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+6.1309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                2682
_reflns_number_total             3014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5320.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232108
_cod_database_fobs_code          2232108