Crystal structure of 2-methyl-3-nitrobenzoic anhydride
Moreno-Fuquen, Rodolfo; Azcárate, Alexis; Kennedy, Alan R.; Acta Crystallographica Section E 71 (2015) o451–; doi:10.1107/S2056989015010531

data_2240801
_publ_section_title
;
 Crystal structure of 2-methyl-3-nitrobenzoic anhydride
;
_journal_coeditor_code           LH5768
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o451
_journal_paper_doi               10.1107/S2056989015010531
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H12 N2 O7'
_chemical_formula_moiety         'C16 H12 N2 O7'
_chemical_formula_sum            'C16 H12 N2 O7'
_chemical_formula_weight         344.28
_chemical_melting_point          428.0(10)
_chemical_name_common            '2-Methyl-3-nitrobenzoic anhydride'
_chemical_name_systematic        '2-Methyl-3-nitrobenzoic anhydride'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.930(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6332(5)
_cell_length_b                   11.6961(4)
_cell_length_c                   12.7934(6)
_cell_measurement_reflns_used    5209
_cell_measurement_temperature    123
_cell_measurement_theta_max      73.18
_cell_measurement_theta_min      5.87
_cell_volume                     1475.95(13)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5209
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.181
_diffrn_reflns_theta_min         5.868
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0933P)^2^+1.5216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                1384
_reflns_number_total             1466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5768sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1475.95(12)
_cod_database_code               2240801
_cod_database_fobs_code          2240801
_shelx_hkl_checksum              95077
_shelx_res_checksum              4904