Crystal structure, Hirshfeld surface analysis and PIXEL calculations of a 1:1 epimeric mixture of 3-[(4-nitrobenzylidene)amino]-2(<i>R,S</i>)-(4-nitrophenyl)-5(<i>S</i>)-(propan-2-yl)imidazolidin-4-one
Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; de Souza, Marcus V. N.; da Costa, Cristiane F.; Acta Crystallographica Section E 75 (2019) 1774–1782; doi:10.1107/S2056989019013938

data_2243160
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and PIXEL calculations of a
 1:1 epimeric mixture of
 3-[(4-nitrobenzylidene)amino]-2(<i>R,S</i>)-(4-nitrophenyl)-5(<i>S</i>)-(propan-2-yl)imidazolidin-4-one
;
_journal_coeditor_code           LH5929
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1774
_journal_page_last               1782
_journal_paper_doi               10.1107/S2056989019013938
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C19 H19 N5 O5'
_chemical_formula_moiety         'C19 H19 N5 O5'
_chemical_formula_sum            'C19 H19 N5 O5'
_chemical_formula_weight         397.39
_chemical_name_systematic
3-[(4-Nitrobenzylidene)amino]-2(<i>R,S</i>)-(4-nitrophenyl)-5(<i>S</i>)-(propan-2-yl)imidazolidin-4-one
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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-2018/1
_cell_angle_alpha                79.826(2)
_cell_angle_beta                 89.848(2)
_cell_angle_gamma                80.488(2)
_cell_formula_units_Z            2
_cell_length_a                   6.93460(10)
_cell_length_b                   8.4380(2)
_cell_length_c                   16.6963(5)
_cell_measurement_reflns_used    10799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.1960
_cell_measurement_theta_min      2.6430
_cell_volume                     948.03(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
Oscail (McArdle <i>et al.</i>,  2004),
SHELXL2017 (Sheldrick, 2015b) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
Oscail (McArdle <i>et al.</i>,  2004), ShelXle (H\"ubschle <i>et
al.</i>,  2011)
and SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
Oscail (McArdle <i>et al.</i>,  2004) and SHELXT (Sheldrick,
2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Rigaku AFC11 four-circle'
_diffrn_measurement_device_type
;
Rigaku 007HF equipped with Varimax confocal mirrors and an
C11 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_radiation_monochromator  'Varimax focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17290
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.208
_diffrn_reflns_theta_min         2.690
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.146
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2216 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.06(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0635P)^2^+0.0162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                5634
_reflns_number_total             5885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5929sup1.cif
_cod_data_source_block           I
_cod_database_code               2243160
_cod_database_fobs_code          2243160
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              24738
_shelx_res_checksum              99049