<i>N</i>-(3,4-Dichlorophenyl)maleamic acid
Gowda, B. Thimme; Tokarčík, Miroslav; Shakuntala, K.; Kožíšek, Jozef; Fuess, Hartmut; Acta Crystallographica Section E 66 (2010) o1642–; doi:10.1107/S160053681002129X

data_2226729
_publ_section_title
;
 <i>N</i>-(3,4-Dichlorophenyl)maleamic acid
;
_journal_coeditor_code           XU2768
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1642
_journal_paper_doi               10.1107/S160053681002129X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H7 Cl2 N O3'
_chemical_formula_moiety         'C10 H7 Cl2 N O3'
_chemical_formula_sum            'C10 H7 Cl2 N O3'
_chemical_formula_weight         260.07
_chemical_name_systematic
;
<i>N</i>-(3,4-Dichlorophenyl)maleamic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                85.116(8)
_cell_angle_beta                 75.060(9)
_cell_angle_gamma                81.205(7)
_cell_formula_units_Z            4
_cell_length_a                   7.1959(7)
_cell_length_b                   11.6234(10)
_cell_length_c                   13.1399(14)
_cell_measurement_reflns_used    5934
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0791
_cell_measurement_theta_min      1.6016
_cell_volume                     1048.19(18)
_computing_cell_refinement
;
CrysAlis Pro CCD (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2002)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and WinGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.434
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11933
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3075
_reflns_number_total             3897
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2768.cif
_cod_data_source_block           I
_cod_database_code               2226729
_cod_database_fobs_code          2226729