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_2009246
_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-\b-methyl-N-(3-bromophenyl)propenamide
;
_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                69.7920(10)
_cell_angle_beta                 78.5920(10)
_cell_angle_gamma                75.8370(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2782(2)
_cell_length_b                   10.2335(4)
_cell_length_c                   11.5754(4)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.89
_cell_volume                     564.49(4)
_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      298(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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3713
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.627
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sword
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.940
_refine_ls_extinction_coef       0.005(4)
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 1996b)'
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1095P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                1499
_reflns_number_total             1926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1089.cif
_cod_data_source_block           LFM_A9
_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 
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_cod_database_code               2009246