2-Chloro-12-phenyl-6,7,8,9,10,11-hexahydrocycloocta[<i>b</i>]quinoline
Bazgir, Ayoob; Astaraki, Ali Mohammad; Acta Crystallographica Section E 64 (2008) o831–; doi:10.1107/S1600536808009239

data_2218151
_publ_section_title
;
 2-Chloro-12-phenyl-6,7,8,9,10,11-hexahydrocycloocta[<i>b</i>]quinoline
;
_journal_coeditor_code           HK2449
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o831
_journal_paper_doi               10.1107/S1600536808009239
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H20 Cl1 N1'
_chemical_formula_moiety         'C21 H20 Cl1 N1'
_chemical_formula_sum            'C21 H20 Cl N'
_chemical_formula_weight         321.83
_chemical_name_systematic
;
2-Chloro-12-phenyl-6,7,8,9,10,11-hexahydrocycloocta[<i>b</i>]quinoline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.600(17)
_cell_angle_beta                 70.575(16)
_cell_angle_gamma                61.829(15)
_cell_formula_units_Z            2
_cell_length_a                   9.837(2)
_cell_length_b                   9.980(2)
_cell_length_c                   10.175(2)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.42
_cell_volume                     823.4(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8123
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'shape of crystal determined optically [PROGRAM NAME? reference?'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                3493
_reflns_number_total             3801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2449.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21 H20 Cl1 N1'
_cod_database_code               2218151
_cod_database_fobs_code          2218151