2-Methoxycarbonyl-6-nitrobenzoic acid
Lu, Zai-Sheng; Zhu, Guong-Zhou; Lu, Han; Wang, Xiang-Shan; Acta Crystallographica Section E 68 (2012) o2404–; doi:10.1107/S1600536812030462

data_2235977
_publ_section_title
;
 2-Methoxycarbonyl-6-nitrobenzoic acid
;
_journal_coeditor_code           SJ5245
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2404
_journal_paper_doi               10.1107/S1600536812030462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H7 N O6'
_chemical_formula_moiety         'C9 H7 N O6'
_chemical_formula_sum            'C9 H7 N O6'
_chemical_formula_weight         225.16
_chemical_melting_point_gt       429
_chemical_melting_point_lt       431
_chemical_name_systematic
;
2-Methoxycarbonyl-6-nitrobenzoic 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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.647(3)
_cell_length_b                   8.145(3)
_cell_length_c                   15.583(6)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.61
_cell_volume                     970.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6820
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.129
_refine_ls_extinction_coef       0.058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0524P)^2^+0.1444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                982
_reflns_number_total             1010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5245.cif
_cod_data_source_block           I
_cod_original_cell_volume        970.6(7)
_cod_database_code               2235977
_cod_database_fobs_code          2235977