Crystal structure and Hirshfeld surface analysis of <i>N</i>,<i>N</i>'-bis(2-nitrophenyl)glutaramide
Salian, Akshatha R.; Foro, Sabine; Kumar, S. Madan; Thimme Gowda, B.; Acta Crystallographica Section E 74 (2018) 1455–1459; doi:10.1107/S2056989018013075

data_2242642
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>N</i>,<i>N</i>'-bis(2-nitrophenyl)glutaramide
;
_journal_coeditor_code           ZL2738
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1455
_journal_page_last               1459
_journal_paper_doi               10.1107/S2056989018013075
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H16 N4 O6'
_chemical_formula_moiety         'C17 H16 N4 O6'
_chemical_formula_sum            'C17 H16 N4 O6'
_chemical_formula_weight         372.34
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-bis(2-nitrophenyl)glutaramide
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                95.370(10)
_cell_angle_beta                 93.380(10)
_cell_angle_gamma                92.770(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6250(10)
_cell_length_b                   9.6730(10)
_cell_length_c                   18.500(2)
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.91
_cell_volume                     1709.3(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_publication_material
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2013/1</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
with Sapphire CCD
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10696
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       rod
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0698P)^2^+0.4948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                3877
_reflns_number_total             6248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2738sup1.cif
_cod_data_source_block           I
_cod_database_code               2242642
_cod_database_fobs_code          2242642
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              70701
_shelx_res_checksum              51084
_shelxl_version_number           2014/6