<small>L</small>-(+)-α-Bromobenzeneacetic Acid ({-})-Menthyl Ester
Kolev, T.; Preut, H.; Koniczek, L.; Bleckmann, P.; Juchnovski, I.; Mladenova, M.; Acta Crystallographica Section C 51 (1995) 1634–1636; doi:10.1107/S0108270195001430

data_2003798
_publ_section_title
;
 <small>L</small>-(+)-\a-Bromobenzeneacetic Acid ({-})-Menthyl Ester
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1634
_journal_page_last               1636
_journal_paper_doi               10.1107/S0108270195001430
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H25 Br1 O2'
_chemical_formula_sum            'C18 H25 Br O2'
_chemical_formula_weight         353.30
_chemical_melting_point          351.5(5)
_chemical_name_systematic
'L-(+)-\a-Bromobenzeneacetic acid, (-)-Menthyl ester'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method
;
     text program nroff under UNIX
;
_cell_angle_alpha                90.0
_cell_angle_beta                 92.68(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.522(5)
_cell_length_b                   19.389(17)
_cell_length_c                   8.208(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      15.42
_cell_volume                     877.8(13)
_computing_cell_refinement       'Nicolet R3m/V Software'
_computing_data_collection       'Nicolet R3m/V Software, Release 4.11'
_computing_data_reduction        'Nicolet R3m/V Software'
_computing_publication_material
'PARST (Nardelli, 1983), PLATON (Spek, 1982) and MISSYM (Le Page, 1987)'
_computing_structure_refinement  'SHELXTL-Plus and SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXTL-Plus and SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2606
_diffrn_reflns_reduction_process
;
   Lorentz-polarization correction,
   data averaged
;
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    2.32
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       'approximately quadratic column'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.68
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.0401
_refine_ls_wR_factor_obs         0.0299
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              21
_reflns_limit_k_min              -1
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_observed          1001
_reflns_number_total             1272
_reflns_observed_criterion       refl_observed_if_F>_4.0_sigma(F)
_cod_data_source_file            ka1107.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '351-352' was changed to '351.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        878.0(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H25 Br1 O2'
_cod_database_code               2003798