α-Cyano-<i>N</i>-(2,5-dibromophenyl)-β-hydroxybut-2-enamide
Ghosh, Sutapa; Acta Crystallographica Section C 55 (1999) 1364–1365; doi:10.1107/S0108270199005727

data_2008784
_publ_section_title
;
 \a-Cyano-<i>N</i>-(2,5-dibromophenyl)-\b-hydroxybut-2-enamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1364
_journal_page_last               1365
_journal_paper_doi               10.1107/S0108270199005727
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C11 H8 Br2 N2 O2'
_chemical_formula_sum            'C11 H8 Br2 N2 O2'
_chemical_formula_weight         360.01
_chemical_name_systematic
;
 \a-cyano-\b-hydroxy-\b-methyl-N-(2,5-dibromophenyl)propenamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.61340(10)
_cell_length_b                   9.9847(3)
_cell_length_c                   21.5896(2)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.89
_cell_volume                     1207.62(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, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5918
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    6.703
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SHELXTL-Plus; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.760
_refine_diff_density_min         '-1.038, 0.86 \%A from Br2'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1700
_reflns_number_total             2107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1196.cif
_cod_data_source_block           lfm-a13
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008784