Isopropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Smith, Graham; Acta Crystallographica Section E 68 (2012) o3276–; doi:10.1107/S1600536812044571

data_2237023
_publ_section_title
;
 Isopropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
;
_journal_coeditor_code           SJ5277
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3276
_journal_paper_doi               10.1107/S1600536812044571
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H16 Br2 O3'
_chemical_formula_moiety         'C17 H16 Br2 O3'
_chemical_formula_sum            'C17 H16 Br2 O3'
_chemical_formula_weight         428.10
_chemical_melting_point          350
_chemical_name_common
'isopropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate'
_chemical_name_systematic
;
Isopropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                83.775(5)
_cell_angle_beta                 73.346(6)
_cell_angle_gamma                72.937(5)
_cell_formula_units_Z            4
_cell_length_a                   10.2036(6)
_cell_length_b                   10.2166(6)
_cell_length_c                   17.6687(13)
_cell_measurement_reflns_used    5077
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      3.08
_cell_volume                     1686.4(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21160
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.816
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+8.7092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                5435
_reflns_number_total             6627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5277.cif
_cod_data_source_block           I
_cod_database_code               2237023
_cod_database_fobs_code          2237023