<i>N</i>-(2-Aminophenyl)maleamic acid
Santos-Sánchez, Norma Francenia; Salas-Coronado, Raúl; Peña-Hueso, Adrián; Flores-Parra, Angelina; Acta Crystallographica Section E 63 (2007) o4156–o4156; doi:10.1107/S1600536807046132

data_2215713
_publ_section_title
;
 <i>N</i>-(2-Aminophenyl)maleamic acid
;
_journal_coeditor_code           ZL2058
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4156
_journal_page_last               o4156
_journal_paper_doi               10.1107/S1600536807046132
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H10 N2 O3'
_chemical_formula_moiety         'C10 H10 N2 O3'
_chemical_formula_sum            'C10 H10 N2 O3'
_chemical_formula_weight         206.2
_chemical_name_systematic
;
(<i>Z</i>)-3-(2-aminophenylcarbamoyl)propenoic acid
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.7260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3899(2)
_cell_length_b                   12.2135(3)
_cell_length_c                   12.2633(3)
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    294
_cell_measurement_theta_max      29
_cell_measurement_theta_min      1
_cell_volume                     961.19(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4773
_diffrn_reflns_theta_full        26.339
_diffrn_reflns_theta_max         28.629
_diffrn_reflns_theta_min         2.537
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1155
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000165
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w = 1/[\s^2^(F^2^) + (0.04P)^2^],
where P=(max(Fo^2^,0) + 2Fc^2^)/3 (Sheldrick, 1997)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1297
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                1155
_reflns_number_total             2418
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            zl2058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215713
_cod_database_fobs_code          2215713