Sustainability by design: automated nanoscale 2,3,4-trisubstituted quinazoline diversity
Hadian, Mojgan; Shaabani, Shabnam; Patil, Pravin; Shishkina, Svitlana V.; Böltz, Harry; Dömling, Alexander; Green Chemistry 22 (2020) 2459–2467; doi:10.1039/D0GC00363H

data_7240443
_publ_section_title
;
 Sustainability by design: automated nanoscale 2,3,4-trisubstituted
 quinazoline diversity
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              2459
_journal_page_last               2467
_journal_paper_doi               10.1039/D0GC00363H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C11 H11 N O4 S'
_chemical_formula_weight         253.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.544(4)
_cell_length_b                   5.1102(9)
_cell_length_c                   11.6487(18)
_cell_measurement_reflns_used    1801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.490
_cell_measurement_theta_min      3.622
_cell_volume                     2294.4(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22235
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.171
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 647 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.34(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5762
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0712
_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^)+(0.0925P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.2128
_reflns_Friedel_coverage         0.651
_reflns_Friedel_fraction_full    0.715
_reflns_Friedel_fraction_max     0.713
_reflns_number_gt                2728
_reflns_number_total             5762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00363h2.cif
_cod_data_source_block           add23
_cod_depositor_comments
'Adding full bibliography for 7240443--7240446.cif.'
_cod_database_code               7240443
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              73552