4-[(4-Bromophenyl)amino]-2-methylidene-4-oxobutanoic acid
Narayana, B.; Nayak, Prakash S.; Sarojini, Balladka K.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o779–o780; doi:10.1107/S1600536814012872

data_2239666
_publ_section_title
;
 4-[(4-Bromophenyl)amino]-2-methylidene-4-oxobutanoic acid
;
_journal_coeditor_code           BT6983
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o779
_journal_page_last               o780
_journal_paper_doi               10.1107/S1600536814012872
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H10 Br N O3'
_chemical_formula_moiety         'C11 H10 Br N O3'
_chemical_formula_sum            'C11 H10 Br N O3'
_chemical_formula_weight         284.11
_chemical_name_systematic
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4-[(4-Bromophenyl)amino]-2-methylidene-4-oxobutanoic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                96.462(5)
_cell_angle_beta                 92.026(5)
_cell_angle_gamma                95.390(5)
_cell_formula_units_Z            4
_cell_length_a                   6.2782(4)
_cell_length_b                   8.3251(5)
_cell_length_c                   21.3244(12)
_cell_measurement_temperature    173(2)
_cell_volume                     1101.39(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus <i>et al.</i>, 2012)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7163
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.260
_diffrn_reflns_theta_min         4.177
_exptl_absorpt_coefficient_mu    5.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.728
_refine_diff_density_min         -0.792
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1446P)^2^+3.2341P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                3490
_reflns_number_total             4131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6983sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1101.38(11)
_cod_database_code               2239666
_cod_database_fobs_code          2239666