Crystal structure of 15-(2-chlorophenyl)-6b-hydroxy-17-methyl-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8<i>a</i>]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one
Joseph, J. M.; Viswanathan, Vijayan; Velmurugan, Devadasan; Acta Crystallographica Section E 71 (2015) o1091–o1092; doi:10.1107/S2056989015024767

data_2241509
_publ_section_title
;
 Crystal structure of
 15-(2-chlorophenyl)-6b-hydroxy-17-methyl-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8<i>a</i>]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one
;
_journal_coeditor_code           IS5437
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1091
_journal_page_last               o1092
_journal_paper_doi               10.1107/S2056989015024767
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C34 H25 Cl N2 O2'
_chemical_formula_moiety         'C34 H25 Cl N2 O2'
_chemical_formula_sum            'C34 H25 Cl N2 O2'
_chemical_formula_weight         529.01
_chemical_name_systematic
15-(2-Chlorophenyl)-6b-hydroxy-17-methyl-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8<i>a</i>]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.7380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1328(2)
_cell_length_b                   13.0756(3)
_cell_length_c                   19.0866(4)
_cell_measurement_reflns_used    6713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.331
_cell_measurement_theta_min      1.883
_cell_volume                     2698.91(10)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.883
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.8480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                4796
_reflns_number_total             6713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5437sup1.cif
_cod_data_source_block           I
_cod_database_code               2241509
_cod_database_fobs_code          2241509
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              93003
_shelx_res_checksum              1430