<i>N</i>-(4-Acetylphenyl)-<i>N</i>'-[(4-sydnon-3-yl)phenyl]urea dimethylformamide solvate
Thamotharan, S.; Parthasarathi, V.; Sathishkumar, P.; Latthe, Prashant R.; Badami, Bharati; Ravikumar, K.; Acta Crystallographica Section E 60 (2004) o1015–o1016; doi:10.1107/S160053680401116X

data_2203741
_publ_section_title
;
 <i>N</i>-(4-Acetylphenyl)-<i>N</i>'-[(4-sydnon-3-yl)phenyl]urea
 dimethylformamide solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1015
_journal_page_last               o1016
_journal_paper_doi               10.1107/S160053680401116X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C17 H14 N4 O4, C3 H7 N O'
_chemical_formula_moiety         'C17 H14 N4 O4, C3 H7 N O'
_chemical_formula_sum            'C20 H21 N5 O5'
_chemical_formula_weight         411.42
_chemical_melting_point          489
_chemical_name_systematic
;
N-(4-Acetylphenyl)-N'-[(4-sydnone-3-yl)phenyl]urea dimethylformamide solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.057(2)
_cell_angle_beta                 84.267(2)
_cell_angle_gamma                65.049(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7954(8)
_cell_length_b                   8.3922(8)
_cell_length_c                   16.9225(17)
_cell_measurement_reflns_used    1983
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     985.26(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0271
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0432
_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^)+(0.053P)^2^+0.2508P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2493
_reflns_number_total             3153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6313.cif
_cod_data_source_block           I
_cod_database_code               2203741
_cod_database_fobs_code          2203741