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_7240444
_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 O5'
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_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2019-11-29 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
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_cell_angle_beta                 90
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_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 0.997
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.870
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_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         3.589
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
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_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    1.435
_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
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_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(10)
_refine_ls_extinction_coef       0.033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0715P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.586
_reflns_Friedel_fraction_full    0.730
_reflns_Friedel_fraction_max     0.634
_reflns_number_gt                1685
_reflns_number_total             2644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00363h2.cif
_cod_data_source_block           add24
_cod_depositor_comments
'Adding full bibliography for 7240443--7240446.cif.'
_cod_original_cell_volume        1097.91(19)
_cod_database_code               7240444
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              6381