<i>N</i>-(4-Isocyanophenyl)succinamic acid
Burnham, Lauren E.; Gano, Katrina J.; Young, Amber M.; Risley, John M.; Jones, Daniel S.; Acta Crystallographica Section E 68 (2012) o2078–; doi:10.1107/S1600536812025226

data_2235410
_publ_section_title
;
 <i>N</i>-(4-Isocyanophenyl)succinamic acid
;
_journal_coeditor_code           FJ2512
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2078
_journal_paper_doi               10.1107/S1600536812025226
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H10 N2 O3'
_chemical_formula_moiety         'C11 H10 N2 O3'
_chemical_formula_sum            'C11 H10 N2 O3'
_chemical_formula_weight         218.21
_chemical_name_systematic
;
<i>N</i>-(4-Isocyanophenyl)succinamic 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_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.771(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0974(2)
_cell_length_b                   16.2774(7)
_cell_length_c                   12.5674(6)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      66.8489
_cell_measurement_theta_min      3.5262
_cell_volume                     1039.13(8)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae <i>et
al.</i>, 2006)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.4419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54182
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7543
_diffrn_reflns_theta_full        66.96
_diffrn_reflns_theta_max         66.96
_diffrn_reflns_theta_min         4.45
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.74566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.2570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                1527
_reflns_number_total             1839
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2512.cif
_cod_data_source_block           I
_cod_database_code               2235410
_cod_database_fobs_code          2235410