Homochiral Methyl (<i>S</i>)-2-Benzoyloxy-4-bromo-4-methylpentanoate
Shaw, J. P.; Tan, E. W.; Blackman, A. G.; Acta Crystallographica Section C 51 (1995) 2583–2584; doi:10.1107/S0108270195008444

data_2004324
_publ_section_title
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 Homochiral Methyl (<i>S</i>)-2-Benzoyloxy-4-bromo-4-methylpentanoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2583
_journal_page_last               2584
_journal_paper_doi               10.1107/S0108270195008444
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H17 Br O4'
_chemical_formula_weight         329.19
_chemical_name_systematic
;
methyl (S)-2-benzoyloxy-4-bromo-4-methylpentanoate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.281(2)
_cell_length_b                   12.084(3)
_cell_length_c                   14.491(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     1450.1(7)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Nicolet R3M'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2248
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.82
_exptl_crystal_size_min          0.68
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.680
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.01(2)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0566P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0930
_refine_ls_wR_factor_obs         0.0874
_reflns_number_observed          1854
_reflns_number_total             2155
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1037.cif
_cod_data_source_block           shaw
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2004324