Crystal structure of 2,3-dimethoxy-<i>N</i>-(4-nitrophenyl)benzamide
Yaman, Mavişe; Almarhoon, Zainab M.; Çakmak, Şükriye; Kütük, Halil; Meral, Güngör; Dege, Necmi; Acta Crystallographica Section E 74 (2018) 41–44; doi:10.1107/S2056989017017741

data_2242340
_publ_section_title
;
 Crystal structure of 2,3-dimethoxy-<i>N</i>-(4-nitrophenyl)benzamide
;
_journal_coeditor_code           XU5912
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              41
_journal_page_last               44
_journal_paper_doi               10.1107/S2056989017017741
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C15 H14 N2 O5'
_chemical_formula_moiety         'C15 H14 N2 O5'
_chemical_formula_sum            'C15 H14 N2 O5'
_chemical_formula_weight         302.28
_chemical_name_systematic
;
2,3-Dimethoxy-<i>N</i>-(4-nitrophenyl)benzamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                94.198(6)
_cell_angle_beta                 96.189(6)
_cell_angle_gamma                116.053(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9293(5)
_cell_length_b                   7.3270(5)
_cell_length_c                   15.7411(11)
_cell_measurement_reflns_used    12957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.63
_cell_volume                     707.27(9)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10204
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.487
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0593P)^2^+0.0364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2011
_reflns_number_total             2776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5912sup1.cif
_cod_data_source_block           I
_cod_database_code               2242340
_cod_database_fobs_code          2242340
_shelx_hkl_checksum              70482
_shelx_res_checksum              63775