<i>rac</i>-<i>N</i>-Benzylisatincreatinine (unknown solvate)
Penthala, Narsimha Reddy; Crooks, Peter A.; Acta Crystallographica Section E 69 (2013) o290–o291; doi:10.1107/S1600536813000378

data_2237324
_publ_section_title
;
 <i>rac</i>-<i>N</i>-Benzylisatincreatinine (unknown solvate)
;
_journal_coeditor_code           HB7013
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o290
_journal_page_last               o291
_journal_paper_doi               10.1107/S1600536813000378
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H18 N4 O3'
_chemical_formula_moiety         'C19 H18 N4 O3'
_chemical_formula_sum            'C19 H18 N4 O3'
_chemical_formula_weight         350.37
_chemical_name_systematic
;
1-Benzyl-3-hydroxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)-
2,3-dihydro-1<i>H</i>-indol-2-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4466(2)
_cell_length_b                   10.6921(2)
_cell_length_c                   27.2057(5)
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.89
_cell_measurement_theta_min      4.62
_cell_volume                     3911.43(12)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Proteum CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55165
_diffrn_reflns_theta_full        68.69
_diffrn_reflns_theta_max         68.69
_diffrn_reflns_theta_min         4.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The solvent used to grow the crystal was a mixture of ethanol and
methanol, but it supposedly also likely contained an unknown amount
of ethyl acetate.  The resulting electron density was largely
uninterpretable, so it was eventually decided to remove it with
SQUEEZE in Platon (Spek, 2009).
;
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.304
_refine_ls_extinction_coef       0.00043(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+1.5834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                3344
_reflns_number_total             3602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7013.cif
_cod_data_source_block           I
_cod_database_code               2237324
_cod_database_fobs_code          2237324