(4-Chlorophenyl)(3,6-dibromo-2-hydroxy-7-methoxy-1-naphthyl)methanone
Mitsui, Ryosuke; Nagasawa, Atsushi; Watanabe, Shoji; Okamoto, Akiko; Yonezawa, Noriyuki; Acta Crystallographica Section E 66 (2010) o1761–; doi:10.1107/S1600536810023299

data_2226423
_publ_section_title
;
 (4-Chlorophenyl)(3,6-dibromo-2-hydroxy-7-methoxy-1-naphthyl)methanone
;
_journal_coeditor_code           EZ2214
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1761
_journal_paper_doi               10.1107/S1600536810023299
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H11 Br2 Cl O3'
_chemical_formula_moiety         'C18 H11 Br2 Cl O3'
_chemical_formula_sum            'C18 H11 Br2 Cl O3'
_chemical_formula_weight         470.54
_chemical_melting_point_gt       431.5
_chemical_melting_point_lt       432.0
_chemical_name_systematic
;
(4-Chlorophenyl)(3,6-dibromo-2-hydroxy-7-methoxy-1-naphthyl)methanone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.1178(6)
_cell_length_b                   11.1814(2)
_cell_length_c                   19.7078(4)
_cell_measurement_reflns_used    39111
_cell_measurement_temperature    193
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     6846.2(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60758
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    7.567
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+12.8149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                5929
_reflns_number_total             6263
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2214.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226423
_cod_database_fobs_code          2226423