3-Hydroxy-3-(2-oxo-2,3-dihydro-1<i>H</i>-indol-3-yl)-2,3-dihydro-1<i>H</i>-indol-2-one
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Adam, Mohamed Shaker S.; Hawaiz, Farouq E.; IUCrData 2 (2017) x170139–; doi:10.1107/S2414314617001390

data_1545486
_publ_section_title
;
 3-Hydroxy-3-(2-oxo-2,3-dihydro-1<i>H</i>-indol-3-yl)-2,3-dihydro-1<i>H</i>-indol-2-one
;
_journal_coeditor_code           SJ4085
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170139
_journal_paper_doi               10.1107/S2414314617001390
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C16 H12 N2 O3'
_chemical_formula_moiety         'C16 H12 N2 O3'
_chemical_formula_sum            'C16 H12 N2 O3'
_chemical_formula_weight         280.28
_chemical_name_systematic
3-Hydroxy-3-(2-oxo-2,3-dihydro-1<i>H</i>-indol-3-yl)-2,3-dihydro-1<i>H</i>-indol-2-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.457(2)
_cell_angle_beta                 95.070(2)
_cell_angle_gamma                90.627(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7193(3)
_cell_length_b                   8.6977(3)
_cell_length_c                   9.5907(4)
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.3497
_cell_measurement_theta_min      4.6289
_cell_volume                     641.34(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8464
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         72.399
_diffrn_reflns_theta_min         4.629
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            'dark yellow-orange'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0430P)^2^+0.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2137
_reflns_number_total             2487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4085sup1.cif
_cod_data_source_block           I
_cod_database_code               1545486
_cod_database_fobs_code          1545486
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              84274
_shelx_res_checksum              70044