14-(4-Chlorophenyl)-14<i>H</i>-dibenzo[<i>a</i>,<i>j</i>]xanthene
Roy Choudhury, Anuradha; Paul, Satya B.; Choudhury, Sudip; IUCrData 4 (2019) x181846–; doi:10.1107/S2414314618018461

data_1550518
_publ_section_title
;
 14-(4-Chlorophenyl)-14<i>H</i>-dibenzo[<i>a</i>,<i>j</i>]xanthene
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x181846
_journal_paper_doi               10.1107/S2414314618018461
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'C27 H17 Cl1 O1'
_chemical_formula_moiety         'C27 H17 Cl1 O1'
_chemical_formula_sum            'C27 H17 Cl O'
_chemical_formula_weight         392.88
_chemical_name_systematic
;
14-(4-Chlorophenyl)-14<i>H</i>-dibenzo[<i>a</i>,<i>j</i>]xanthene
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0201(7)
_cell_length_b                   17.4488(8)
_cell_length_c                   7.8775(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.75
_cell_volume                     1927.10(15)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008), CAMERON (Watkin <i>et al.</i>,
2003) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'BRUKER  SMART APEXII'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34384
_diffrn_reflns_theta_full        28.975
_diffrn_reflns_theta_max         28.975
_diffrn_reflns_theta_min         2.334
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             815.997
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
;
Flack (1983), 2260 Friedel-pairs
;
_refine_ls_abs_structure_Flack   0.15(5)
_refine_ls_extinction_coef       140(3)
_refine_ls_extinction_method
;
Larson (1970), Equation 22
;
_refine_ls_goodness_of_fit_ref   0.6074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0002188
_refine_ls_shift/su_mean         0.0000292
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights
 W = 1.0 or 1./4Fsq
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0526
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                4052
_reflns_number_total             4980
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            hb4276sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C27 H17 Cl1 O1'
_cod_database_code               1550518
_cod_database_fobs_code          1550518