Game of Isomers: Bifurcation in the Catalytic Formation of Bis[1]benzothieno[1,4]thiazines with Conformation-Dependent Electronic Properties.
Schneeweis, Arno P. W.; Hauer, Simone T.; Lopez, Daniel A.; von Dressler, Björn; Reiss, Guido J.; Müller, Thomas J J; The Journal of organic chemistry 84 (2019) 5582–5595; doi:10.1021/acs.joc.9b00517

data_4034355
_publ_section_title
;
 Game of Isomers: Bifurcation in the Catalytic Formation of
 Bis[1]benzothieno[1,4]thiazines with Conformation-Dependent Electronic
 Properties.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5582
_journal_page_last               5595
_journal_paper_doi               10.1021/acs.joc.9b00517
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C22 H12 Cl N S3'
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_diffrn_reflns_point_group_measured_fraction_max 0.988
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_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71697
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_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
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_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0200P)^2^+1.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0957
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_reflns_number_gt                3202
_reflns_number_total             4323
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           exp_1166_rt_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4034355
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              56298
_shelx_hkl_checksum              66196