(<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione 3,3-dioxide
Kotha, Sambasivarao; Gupta, Naveen Kumar; Ansari, Saima; IUCrData 5 (2020) x201464–; doi:10.1107/S2414314620014649

data_1559549
_publ_section_title
;
 (<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione
 3,3-dioxide
;
_journal_coeditor_code           BT4102
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x201464
_journal_paper_doi               10.1107/S2414314620014649
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C20 H18 O4 S'
_chemical_formula_moiety         'C20 H18 O4 S'
_chemical_formula_sum            'C20 H18 O4 S'
_chemical_formula_weight         354.40
_chemical_name_systematic
;
(<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione
3,3-dioxide
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
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_cell_length_b                   9.0522(9)
_cell_length_c                   22.237(2)
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_cell_measurement_temperature    150
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_cell_measurement_theta_min      2.4330
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_computing_cell_refinement
;
CrysAlisPro (Rigaku, 2018)
;
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;
CrysAlisPro (Rigaku, 2018)
;
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CrysAlisPro (Rigaku, 2018)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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ShelXL (Sheldrick, 2015b)
;
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ShelXT (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_max 0.998
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_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_av_unetI/netI     0.1321
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_diffrn_reflns_limit_l_min       -18
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_diffrn_source_power             1.2
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku, 2018)
;
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_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.424
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.7221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                1671
_reflns_number_total             2942
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          1559549
_shelx_hkl_checksum              78711
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