Synthesis and Photochromism of Some Mono and Bis(Thienyl) Substituted Oxathiine 2,2-dioxides
Heron, Bernard Mark; Aiken, Stuart; Gabbutt, Christopher; Rice, Craig; Zonidis, Dimitrios; Organic & Biomolecular Chemistry  (2019) –; doi:10.1039/C9OB02128K

data_7157146
_publ_section_title
;
 Synthesis and Photochromism of Some Mono and Bis(Thienyl) Substituted
 Oxathiine 2,2-dioxides
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/C9OB02128K
_journal_year                    2019
_chemical_formula_moiety         'C26 H32 N O3.50 S3'
_chemical_formula_sum            'C26 H32 N O3.5 S3'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                113.322(17)
_cell_angle_beta                 109.14(2)
_cell_angle_gamma                90.79(2)
_cell_formula_units_Z            2
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_cell_length_c                   13.181(5)
_cell_measurement_reflns_used    7588
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.22
_cell_volume                     1324.1(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -18
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_refine_ls_R_factor_all          0.0778
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_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^)+(0.0674P)^2^+0.7738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5853
_reflns_number_total             8011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob02128k2.cif
_cod_data_source_block           ColourChem_DZ050_0m_a
_cod_original_formula_sum        'C26 H32 N O3.50 S3'
_cod_database_code               7157146
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              61150