<i>trans</i>-2-(2-Bromo-4-methylphenyloxy)cyclohexanol
Thangavel Ravishankar; Kandasamy Chinnakali; Kamaraj Sriraghavan; Vayalakkavoor T.Ramakrishnan; Hoong-Kun Fun; Suchada Chantrapromma; Ibrahim Abdul Razak; Anwar Usman; Acta Crystallographica Section E 57 (2001) o1211–o1212; doi:10.1107/S1600536801019432

data_2200678
_publ_section_title
;
 <i>trans</i>-2-(2-Bromo-4-methylphenyloxy)cyclohexanol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1211
_journal_page_last               o1212
_journal_paper_doi               10.1107/S1600536801019432
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C13 H17 Br O2'
_chemical_formula_moiety         'C13 H17 Br O2'
_chemical_formula_sum            'C13 H17 Br O2'
_chemical_formula_weight         285.18
_chemical_name_systematic
;
Trans-2-(2-bromo-4-methylphenyloxy)-cyclohexanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.4010(10)
_cell_angle_beta                 80.5210(10)
_cell_angle_gamma                70.9050(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7151(2)
_cell_length_b                   11.6911(3)
_cell_length_c                   12.4332(3)
_cell_measurement_reflns_used    4186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.69
_cell_volume                     1295.65(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  ' SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .962
_diffrn_measured_fraction_theta_max .962
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0296
_diffrn_reflns_av_sigmaI/netI    .0715
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9000
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        negligible
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  .7431
_exptl_absorpt_correction_T_min  .5179
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .42
_refine_diff_density_min         -.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .995
_refine_ls_R_factor_all          .0909
_refine_ls_R_factor_gt           .0473
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1217
_reflns_number_gt                3937
_reflns_number_total             6185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6080.cif
_cod_data_source_block           I
_cod_database_code               2200678
_cod_database_fobs_code          2200678