4-(2,5-Dioxo-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)benzoic acid: X-ray and DFT-calculated structure
Moreno-Fuquen, Rodolfo; Tenorio, Juan C.; Ellena, Javier; De Simone, Carlos A.; Ribeiro, Leandro; Acta Crystallographica Section C 67 (2011) o67–o70; doi:10.1107/S0108270111002265

data_2017974
_publ_section_title
;
 4-(2,5-Dioxo-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)benzoic acid: X-ray and
 DFT-calculated structure
;
_journal_coeditor_code           EM3036
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o67
_journal_page_last               o70
_journal_paper_doi               10.1107/S0108270111002265
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H7 N O4'
_chemical_formula_moiety         'C11 H7 N O4'
_chemical_formula_sum            'C11 H7 N O4'
_chemical_formula_weight         217.18
_chemical_melting_point          361.0(10)
_chemical_name_systematic
;
4-(2,5-dioxo-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)benzoic acid
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3326(5)
_cell_length_b                   9.8832(5)
_cell_length_c                   13.3922(11)
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.91
_cell_volume                     970.53(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6051
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                895
_reflns_number_total             1278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3036.cif
_cod_data_source_block           I
_cod_database_code               2017974
_cod_database_fobs_code          2017974