A hydrogen-bonded chain of rings in (<i>E</i>)-3-(4-nitrophenylaminocarbonyl)prop-2-enoic acid
Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section E 61 (2005) o3849–o3851; doi:10.1107/S160053680503374X

data_2207303
_publ_section_title
;
 A hydrogen-bonded chain of rings in
 (<i>E</i>)-3-(4-nitrophenylaminocarbonyl)prop-2-enoic acid
;
_journal_coeditor_code           LH6526
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3849
_journal_page_last               o3851
_journal_paper_doi               10.1107/S160053680503374X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H8 N2 O5'
_chemical_formula_moiety         'C10 H8 N2 O5'
_chemical_formula_sum            'C10 H8 N2 O5'
_chemical_formula_weight         236.18
_chemical_name_systematic
;
(E)-3-(4-nitrophenylaminocarbonyl)propen-2-oic 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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.388(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6052(7)
_cell_length_b                   12.8416(10)
_cell_length_c                   9.0921(7)
_cell_measurement_reflns_used    2702
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.82
_cell_volume                     1021.41(14)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \f--\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8437
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0597P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                1379
_reflns_number_total             2702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6526.cif
_cod_data_source_block           I
_cod_original_cell_volume        1021.41(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207303
_cod_database_fobs_code          2207303