3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-5-yl)-3-hydroxy-1-phenylindolin-2-one ethanol solvate
Penthala, Narsimha Reddy; Reddy, Thirupathi Reddy Yerram; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section E 65 (2009) o2439–o2440; doi:10.1107/S1600536809033881

data_2223413
_publ_section_title
;3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-5-yl)-3-hydroxy-1-phenylindolin-2-one
 ethanol solvate
;
_journal_coeditor_code           HG2557
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2439
_journal_page_last               o2440
_journal_paper_doi               10.1107/S1600536809033881
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H16 N4 O3, C2 H6 O'
_chemical_formula_moiety         'C18 H16 N4 O3, C2 H6 O'
_chemical_formula_sum            'C20 H22 N4 O4'
_chemical_formula_weight         382.42
_chemical_name_systematic
;
3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-5-yl)-3-hydroxy-1-
phenylindolin-2-one ethanol 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                78.1520(10)
_cell_angle_beta                 74.4130(10)
_cell_angle_gamma                74.0900(10)
_cell_formula_units_Z            2
_cell_length_a                   7.49120(10)
_cell_length_b                   11.0018(2)
_cell_length_c                   12.0835(2)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.84
_cell_volume                     913.15(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and local procedures
;
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13576
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in APEX2; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.412
_refine_ls_extinction_coef       0.0068(7)
_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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
calcw=1/[\s\^2\^(Fo\^2\^)+(0.0501P)\^2\^+0.3708P]whereP=(Fo\^2\^+2Fc\^2\^)/3
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                3126
_reflns_number_total             3294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2557.cif
_cod_data_source_block           I
_cod_database_code               2223413
_cod_database_fobs_code          2223413