2-(5-Bromo-2-methylphenyl)propan-2-ol
Zeng, Hui; Liu, Xin-Lin; Acta Crystallographica Section E 66 (2010) o2956–; doi:10.1107/S1600536810042698

data_2227974
_publ_section_title
;
 2-(5-Bromo-2-methylphenyl)propan-2-ol
;
_journal_coeditor_code           RZ2503
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2956
_journal_paper_doi               10.1107/S1600536810042698
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H13 Br O'
_chemical_formula_moiety         'C10 H13 Br O'
_chemical_formula_sum            'C10 H13 Br O'
_chemical_formula_weight         229.11
_chemical_name_systematic
;
2-(5-Bromo-2-methylphenyl)propan-2-ol
;
_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                109.51(3)
_cell_angle_beta                 103.52(3)
_cell_angle_gamma                90.70(3)
_cell_formula_units_Z            8
_cell_length_a                   12.074(2)
_cell_length_b                   12.115(2)
_cell_length_c                   15.242(3)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.910
_cell_measurement_theta_min      1.743
_cell_volume                     2033.4(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20930
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.996
_exptl_absorpt_correction_T_max  0.5332
_exptl_absorpt_correction_T_min  0.4231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.055
_refine_ls_extinction_coef       0.0140(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                5048
_reflns_number_total             7162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2503.cif
_cod_data_source_block           I
_cod_original_cell_volume        2033.2(7)
_cod_database_code               2227974
_cod_database_fobs_code          2227974