From α-carbamoyl-α-cyanooxiranes to 3-halogenopyruvamides
Lah, Nina; Leban, Ivan; Majcen-Le Maréchal, Alenka; Le Grel, Philippe; Robert, Albert; Sieler, Joachim; Giester, Gerald; Acta Crystallographica Section C 56 (2000) 1164–1167; doi:10.1107/S0108270100008623

data_2011321
_publ_section_title
;
 From \a-carbamoyl-\a-cyanooxiranes to 3-halogenopyruvamides
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1164
_journal_page_last               1167
_journal_paper_doi               10.1107/S0108270100008623
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C11 H11 Br N2 O2'
_chemical_formula_sum            'C11 H11 Br N2 O2'
_chemical_formula_weight         283.13
_chemical_name_systematic
;
 3-bromo-2-cyano-3-(4-methylphenyl)-2-hydroxypropanamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.934(3)
_cell_length_b                   33.653(6)
_cell_length_c                   6.1770(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     1178.9(7)
_computing_cell_refinement       'PARAM (Stewart et al., 1976)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'DATRD2 in NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'NONIUS CAD4'
_diffrn_measurement_method       \w/2\q
_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  .0774
_diffrn_reflns_av_sigmaI/netI    .0511
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11169
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_T_max  .8553
_exptl_absorpt_correction_T_min  .6308
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Walker & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             568
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .541
_refine_diff_density_min         -.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .971
_refine_ls_R_factor_all          .0831
_refine_ls_R_factor_gt           .0401
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0705P)^2^+] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1081
_reflns_number_gt                1851
_reflns_number_total             2836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1105.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

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^)+(0.0705P)^2^+] where P=(Fo^2^+2Fc^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^)+(0.0705P)^2^+]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011321