Crystal structure of R-(+)-1-(2-bromophenyl)ethanol, C8H9BrO
Richard J. Staples; Peter A. Wood; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 119–; doi:

data_8102407
_publ_section_title
;
 Crystal structure of R-(+)-1-(2-bromophenyl)ethanol, C8H9BrO
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_volume                  224
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C8 H9 Br O'
_chemical_formula_sum            'C8 H9 Br O'
_chemical_formula_weight         201.06
_chemical_name_common            'R-(+)-2-bromo-alpha-methyl benzylalcohol'
_chemical_name_systematic
;
R-(+)-2-bromo-\a-methyl benzylalcohol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-11-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3240(13)
_cell_length_b                   11.946(2)
_cell_length_c                   19.336(4)
_cell_measurement_reflns_used    774
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.59
_cell_measurement_theta_min      3.26
_cell_volume                     1691.8(5)
_computing_cell_refinement       'SMART (BRUKER, V5.625, 2001)[7]'
_computing_data_collection       'SMART (BRUKER, V5.625, 2001)[7]'
_computing_data_reduction        'SAINT (BRUKER, V6.22, 2001)[8]'
_computing_molecular_graphics    'SHELXTL (BRUKER, 2006, V6.14)[9]'
_computing_publication_material  'SHELXTL (BRUKER, 2006, V6.14)[9]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[9]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)[9]'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '\w, 0.3 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.790
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2559
_reflns_number_total             4198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2508.cff
_cod_data_source_block           HU34
_cod_original_cell_volume        1691.7(5)
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               8102407