6b-Hydroxy-17-methyl-15-(3-nitrophenyl)-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8a]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one dichloromethane hemisolvate
Joseph, J. M.; Viswanathan, Vijayan; Velmurugan, Devadasan; IUCrData 1 (2016) x160828–; doi:10.1107/S2414314616008282

data_1543370
_publ_section_title
;
 6b-Hydroxy-17-methyl-15-(3-nitrophenyl)-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8a]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one
 dichloromethane hemisolvate
;
_journal_coeditor_code           SU4048
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160828
_journal_paper_doi               10.1107/S2414314616008282
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C34 H25 N3 O4, 0.5C H2 Cl2'
_chemical_formula_moiety         'C34 H25 N3 O4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.5 H26 Cl N3 O4'
_chemical_formula_weight         582.03
_chemical_name_systematic
'6b-Hydroxy-17-methyl-15-(3-nitrophenyl)-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8a]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one dichloromethane hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           SHELXL-2014/7
_cell_angle_alpha                94.490(2)
_cell_angle_beta                 93.300(2)
_cell_angle_gamma                107.5540(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3566(3)
_cell_length_b                   12.1189(4)
_cell_length_c                   12.7055(4)
_cell_measurement_reflns_used    5597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.509
_cell_measurement_theta_min      1.614
_cell_volume                     1364.39(8)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and 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 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20602
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.509
_diffrn_reflns_theta_min         1.614
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.807
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0741P)^2^+0.7773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                4781
_reflns_number_total             5597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4048sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C34.50 H26 Cl1 N3 O4'
_cod_database_code               1543370
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              19609
_shelx_res_checksum              99097
_cod_database_fobs_code 1543370