Five analogs of the active metabolite of leflunomide
Ghosh, Sutapa; Zheng, Yaguo; Uckun, Fatih M.; Acta Crystallographica Section C 55 (1999) 2117–2122; doi:10.1107/S0108270199011142

data_2009244
_publ_section_title
;
 Five analogs of the active metabolite of leflunomide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2117
_journal_page_last               2122
_journal_paper_doi               10.1107/S0108270199011142
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C11 H9 Br N2 O2'
_chemical_formula_sum            'C11 H9 Br N2 O2'
_chemical_formula_weight         281.11
_chemical_name_systematic
;
 \a-cyano-\b-hydroxy-N-(4-bromophenyl)but-2-enamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.394(2)
_cell_angle_beta                 86.404(2)
_cell_angle_gamma                88.065(2)
_cell_formula_units_Z            2
_cell_length_a                   4.9906(2)
_cell_length_b                   9.3735(3)
_cell_length_c                   11.88690(10)
_cell_measurement_reflns_used    1833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.76
_cell_volume                     541.47(3)
_computing_cell_refinement       'SAINT (Siemens, 1996b)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1996b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Siemens SMART  CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2741
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    3.781
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.2996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1836
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_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1065P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                1473
_reflns_number_total             1836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1089.cif
_cod_data_source_block           LFM_A1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_database_code               2009244