Crystal structure of (4-chlorophenyl)[2-(10-hydroxyphenanthren-9-yl)phenanthro[9,10-<i>b</i>]furan-3-yl]methanone
Sajitha, L. U.; Sithambaresan, M.; Jacob, Jomon P.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 70 (2014) 355–358; doi:10.1107/S1600536814022338

data_2240081
_publ_section_title
;
 Crystal structure of
 (4-chlorophenyl)[2-(10-hydroxyphenanthren-9-yl)phenanthro[9,10-<i>b</i>]furan-3-yl]methanone
;
_journal_coeditor_code           ZL2597
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              355
_journal_page_last               358
_journal_paper_doi               10.1107/S1600536814022338
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C37 H21 Cl O3'
_chemical_formula_moiety         'C37 H21 Cl O3'
_chemical_formula_sum            'C37 H21 Cl O3'
_chemical_formula_weight         548.99
_chemical_name_systematic
(4-Chlorophenyl)[2-(10-hydroxyphenanthren-9-yl)phenanthro[9,10-<i>b</i>]furan-3-yl]methanone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.091(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6682(12)
_cell_length_b                   13.4448(15)
_cell_length_c                   17.071(2)
_cell_measurement_reflns_used    6603
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.389
_cell_volume                     2674.1(5)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2010)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2012 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19672
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.313
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.9152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                3869
_reflns_number_total             5790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2597sup1.cf
_cod_data_source_block           3
_cod_database_code               2240081
_cod_database_fobs_code          2240081
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              41445
_shelx_res_checksum              1252
_shelxl_version_number           2014-3