Three leflunomide metabolite analogs
Ghosh, Sutapa; Jennissen, Jason D.; Zheng, Yaguo; Uckun, Fatih M.; Acta Crystallographica Section C 56 (2000) 1254–1257; doi:10.1107/S0108270100009768

data_2011394
_publ_section_title
;
 Three leflunomide metabolite analogs
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1254
_journal_page_last               1257
_journal_paper_doi               10.1107/S0108270100009768
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 H8 Br F3 N2 O3'
_chemical_formula_sum            'C12 H8 Br F3 N2 O3'
_chemical_formula_weight         365.11
_chemical_name_systematic
;
1-cyano-2-hydroxy-N-[3-bromo-4-(trifluromethoxy)phenyl]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'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                69.0090(10)
_cell_angle_beta                 81.0850(10)
_cell_angle_gamma                83.2380(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2834(4)
_cell_length_b                   10.8265(8)
_cell_length_c                   13.1634(10)
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      1.67
_cell_volume                     692.91(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  .037
_diffrn_reflns_av_sigmaI/netI    .052
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7235
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        .05
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_T_max  .753
_exptl_absorpt_correction_T_min  .344
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      1.76(2)
_exptl_crystal_density_method    'flotation in phenyliodide and hexane'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .10
_refine_diff_density_max         .61
_refine_diff_density_min         -.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          .103
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .131
_reflns_number_gt                1364
_reflns_number_total             2643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1544.cif
_cod_data_source_block           PHI495
_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               2011394
_cod_database_fobs_code          2011394