<i>N</i>-[2(<i>R</i>)-Bromopropanoyl]-(2<i>S</i>)-proline Methyl Ester
Ingham, S. L.; Lenman, M. M.; Acta Crystallographica Section C 51 (1995) 537–538; doi:10.1107/S0108270194007961

data_2003263
_publ_section_title
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 <i>N</i>-[2(<i>R</i>)-Bromopropanoyl]-(2<i>S</i>)-proline Methyl Ester
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              537
_journal_page_last               538
_journal_paper_doi               10.1107/S0108270194007961
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H14 Br N O3'
_chemical_formula_weight         264.12
_chemical_name_systematic
;
 N-(2R)-bromopropionyl-(2S)-proline methyl ester
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.793(1)
_cell_length_b                   9.793(1)
_cell_length_c                   9.978(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(10)
_cell_measurement_theta_max      18.68
_cell_measurement_theta_min      16.97
_cell_volume                     828.7(2)
_computing_cell_refinement       'MSC CTR'
_computing_data_collection
'MSC CTR (Molecular Structure Corporation, 19??)'
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(10)
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       '\w2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1634
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   'Semi-empirical \y scans'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       Needle
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.258
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.4771P] where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_obs         0.0909
_reflns_number_observed          940
_reflns_number_total             1029
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1118.cif
_cod_data_source_block           mml01
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.4771P] where P=(Fo^2^+2F~c~^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.4771P] where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003263