2'-Amino-1'-(4-chlorophenyl)-1,7',7'-trimethyl-2,5'-dioxo-5',6',7',8'-tetrahydrospiro[indoline-3,4'(1'<i>H</i>)-quinoline]-3'-carbonitrile dimethylformamide solvate dihydrate
Wang, Jing; Zhu, Song-Lei; Acta Crystallographica Section E 65 (2009) o875–; doi:10.1107/S1600536809010551

data_2221279
_publ_section_title
;2'-Amino-1'-(4-chlorophenyl)-1,7',7'-trimethyl-2,5'-dioxo-5',6',7',8'-tetrahydrospiro[indoline-3,4'(1'<i>H</i>)-quinoline]-3'-carbonitrile
 dimethylformamide solvate dihydrate
;
_journal_coeditor_code           BQ2126
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o875
_journal_paper_doi               10.1107/S1600536809010551
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C26 H23 Cl N4 O2, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C29 H34 Cl N5 O5'
_chemical_formula_weight         568.06
_chemical_melting_point_gt       573
_chemical_name_systematic
;
2'-Amino-1'-(4-chlorophenyl)-1,7',7'-trimethyl-2,5'-dioxo-5',6',7',8'-
tetrahydrospiro[indoline-3,4'(1'<i>H</i>)-quinoline]-3'-carbonitrile
dimethylformamide solvate dihydrate
;
_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                66.162(11)
_cell_angle_beta                 71.619(12)
_cell_angle_gamma                84.595(15)
_cell_formula_units_Z            2
_cell_length_a                   9.2370(10)
_cell_length_b                   12.9553(17)
_cell_length_c                   14.4554(11)
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     1500.5(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14714
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0606P)^2^+0.5335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                4310
_reflns_number_total             5445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2126.cif
_cod_data_source_block           I
_cod_database_code               2221279
_cod_database_fobs_code          2221279