4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid
Narayana, B.; Nayak, Prakash S.; Sarojini, Balladka K.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o752–o753; doi:10.1107/S1600536814012562

data_2239644
_publ_section_title
;
 4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid
;
_journal_coeditor_code           ZL2589
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o752
_journal_page_last               o753
_journal_paper_doi               10.1107/S1600536814012562
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H13 N O4'
_chemical_formula_moiety         'C13 H13 N O4'
_chemical_formula_sum            'C13 H13 N O4'
_chemical_formula_weight         247.24
_chemical_name_common
;
4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid
;
_chemical_name_systematic
;
4-[(4-Acetylphenyl)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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                92.833(6)
_cell_angle_beta                 90.315(7)
_cell_angle_gamma                96.222(7)
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_cell_length_b                   5.2908(4)
_cell_length_c                   21.8464(18)
_cell_measurement_reflns_used    1583
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.2450
_cell_measurement_theta_min      6.0840
_cell_volume                     575.67(9)
_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 0.994
_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  0.0247
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3374
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.245
_diffrn_reflns_theta_min         4.052
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.12
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_refine_ls_number_reflns         2168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0796P)^2^+0.1341P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1336
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_reflns_number_total             2168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2589sup1.cif
_cod_data_source_block           I
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_cod_database_fobs_code          2239644