1-Allyl-3'-phenyl-6'<i>H</i>-spiro[indoline-3,4'-isoxazolo[4',5':5,6]pyrido[2,3-<i>d</i>]pyrimidine]-2,5',7'(8'<i>H</i>,9'<i>H</i>)-trione dimethyl sulfoxide monosolvate
Seethalakshmi, P.; Palanivel, C.; IUCrData 2 (2017) x162044–; doi:10.1107/S2414314616020447

data_1545036
_publ_section_title
;
 1-Allyl-3'-phenyl-6'<i>H</i>-spiro[indoline-3,4'-isoxazolo[4',5':5,6]pyrido[2,3-<i>d</i>]pyrimidine]-2,5',7'(8'<i>H</i>,9'<i>H</i>)-trione
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           SU4090
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x162044
_journal_paper_doi               10.1107/S2414314616020447
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C24 H17 N5 O4, C2 H6 O S'
_chemical_formula_moiety         'C24 H17 N5 O4, C2 H6 O S'
_chemical_formula_sum            'C26 H23 N5 O5 S'
_chemical_formula_weight         517.55
_chemical_name_systematic
;1-Allyl-3'-phenyl-6'<i>H</i>-spiro[indoline-3,4'-isoxazolo[4',5':5,6]pyrido[2,3-<i>d</i>]pyrimidine]-2,5',7'(8'<i>H</i>,9'<i>H</i>)-trione
dimethyl sulfoxide monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.6930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2381(3)
_cell_length_b                   9.9265(2)
_cell_length_c                   19.0348(4)
_cell_measurement_reflns_used    6183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      1.733
_cell_volume                     2457.89(9)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0241
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.496
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0787P)^2^+1.1801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                4931
_reflns_number_total             6183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4090sup1.cif
_cod_data_source_block           I
_cod_database_code               1545036
_cod_database_fobs_code          1545036
_shelx_hkl_checksum              51521
_shelx_res_checksum              89364