1-[3-(4-Nitrophenyl)propanoyl]urea acetic acid monosolvate
Merzouki, Soraya; Mouats, Chabane; Bendeif, El-Eulmi; Pillet, Sebastien; Bouchouit, Karim; Acta Crystallographica Section E 67 (2011) o2892–; doi:10.1107/S1600536811039729

data_2232244
_publ_section_title
;
 1-[3-(4-Nitrophenyl)propanoyl]urea acetic acid monosolvate
;
_journal_coeditor_code           FY2022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2892
_journal_paper_doi               10.1107/S1600536811039729
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H11 N3 O4, C2 H4 O2'
_chemical_formula_moiety         'C10 H11 N3 O4, C2 H4 O2'
_chemical_formula_sum            'C12 H15 N3 O6'
_chemical_formula_weight         297.27
_chemical_name_systematic
;
1-[3-(4-Nitrophenyl)propanoyl]urea acetic acid monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.736(3)
_cell_angle_beta                 92.939(3)
_cell_angle_gamma                91.091(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4252(3)
_cell_length_b                   7.9601(3)
_cell_length_c                   11.4375(4)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.19
_cell_volume                     674.20(4)
_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
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16680
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9539
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORB; DeTitta, 1985)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0556P)^2^+0.2344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3563
_reflns_number_total             3913
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fy2022.cif
_cod_data_source_block           I
_cod_database_code               2232244
_cod_database_fobs_code          2232244