2-(2-{[4-Oxo-3-(2-phenylethyl)-3,4-dihydroquinazolin-2-yl]sulfanyl}ethyl)-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Al-Obaid, Abdulrahman M.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o2057–o2058; doi:10.1107/S1600536812025883

data_2235614
_publ_section_title
;
 2-(2-{[4-Oxo-3-(2-phenylethyl)-3,4-dihydroquinazolin-2-yl]sulfanyl}ethyl)-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2057
_journal_page_last               o2058
_journal_paper_doi               10.1107/S1600536812025883
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H21 N3 O3 S'
_chemical_formula_moiety         'C26 H21 N3 O3 S'
_chemical_formula_sum            'C26 H21 N3 O3 S'
_chemical_formula_weight         455.52
_chemical_name_systematic
;
2-(2-{[4-Oxo-3-(2-phenylethyl)-3,4-dihydroquinazolin-2-yl]sulfanyl}ethyl)-2,3-
dihydro-1<i>H</i>-isoindole-1,3-dione
;
_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                94.258(5)
_cell_angle_beta                 103.505(5)
_cell_angle_gamma                105.227(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7346(4)
_cell_length_b                   9.4464(6)
_cell_length_c                   13.7373(8)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4255
_cell_measurement_theta_min      3.3410
_cell_volume                     1052.28(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7763
_diffrn_reflns_theta_full        76.62
_diffrn_reflns_theta_max         76.62
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.51119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.0527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                3482
_reflns_number_total             4329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5240.cif
_cod_data_source_block           I
_cod_original_cell_volume        1052.27(10)
_cod_database_code               2235614
_cod_database_fobs_code          2235614