Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.
Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen; ACS combinatorial science 17 (2015) 202–207; doi:10.1021/co500165a

data_4512681
_publ_section_title
;
 Three-Component Reaction toward Polyannulated Quinazolinones,
 Benzoxazinones, and Benzothiazinones.
;
_journal_issue                   3
_journal_name_full               'ACS combinatorial science'
_journal_page_first              202
_journal_page_last               207
_journal_paper_doi               10.1021/co500165a
_journal_volume                  17
_journal_year                    2015
_chemical_formula_structural     C14H16N2O4S
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_cell_measurement_temperature    120(2)
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_cell_volume                     5640.3(4)
_computing_cell_refinement       'Bruker SAINT V7.60A'
_computing_data_collection       'Bruker APEX2'
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.910
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_diffrn_reflns_theta_max         36.318
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_diffrn_source                   'sealed tube'
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         0.489
_refine_diff_density_min         -0.353
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_refine_ls_abs_structure_details
;
 Flack x determined using 2349 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.809
_reflns_number_gt                5928
_reflns_number_total             6236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            co500165a_si_005.cif
_cod_data_source_block           igpba8
_cod_depositor_comments
'Adding full bibliography for 4512676--4512681.cif.'
_cod_database_code               4512681
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              12272
_shelx_hkl_checksum              24900