Crystal structure of 3-benzyl-2-[(<i>E</i>)-2-(furan-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one and 3-benzyl-2-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one from synchrotron X-ray diffraction
Toze, Flavien A. A.; Zaytsev, Vladimir P.; Chervyakova, Lala V.; Kvyatkovskaya, Elisaveta A.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Acta Crystallographica Section E 74 (2018) 10–14; doi:10.1107/S2056989017017479

data_2242343
_publ_section_title
;
 Crystal structure of
 3-benzyl-2-[(<i>E</i>)-2-(furan-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one
 and
 3-benzyl-2-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one
 from synchrotron X-ray diffraction
;
_journal_coeditor_code           LD2142
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              10
_journal_page_last               14
_journal_paper_doi               10.1107/S2056989017017479
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C21 H18 N2 O S'
_chemical_formula_moiety         'C21 H18 N2 O S'
_chemical_formula_sum            'C21 H18 N2 O S'
_chemical_formula_weight         346.43
_chemical_name_systematic
3-Benzyl-2-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.245(3)
_cell_length_b                   13.855(3)
_cell_length_c                   17.629(4)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      3.0
_cell_volume                     3479.3(13)
_computing_cell_refinement
;
<i>i</i>MOSFLM (Battye <i>et al.</i>,  2011)
;
_computing_data_collection
;
<i>Marccd</i> (Doyle, 2011)
;
_computing_data_reduction
;
<i>i</i>MOSFLM (Battye <i>et al.</i>,  2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96260
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20322
_diffrn_reflns_theta_full        35.279
_diffrn_reflns_theta_max         38.493
_diffrn_reflns_theta_min         3.130
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Scala; Evans, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.723
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0669P)^2^+2.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                3024
_reflns_number_total             3594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ld2142sup1.cif
_cod_data_source_block           II
_cod_database_code               2242343
_cod_database_fobs_code          2242343
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.891
_shelx_hkl_checksum              8514
_shelx_res_checksum              6130
_shelxl_version_number           2014/6