An intramolecular 1,5-chalcogen bond on the conformational preference of carbonyl thiocarbamate species
Channar, Pervaiz Ali; Saeed, Aamer; Larik, Fayaz Ali; Flörke, Ulrich; El-Seedi, Hesham; Rodríguez Pirani, Lucas S.; Erben, Mauricio F.; New Journal of Chemistry 44 (2020) 5243–5253; doi:10.1039/C9NJ06417F

data_7059346
_publ_section_title
;
 An intramolecular 1,5-chalcogen bond on the conformational preference of
 carbonyl thiocarbamate species
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5243
_journal_page_last               5253
_journal_paper_doi               10.1039/C9NJ06417F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C10 H11 N O2 S'
_chemical_formula_sum            'C10 H11 N O2 S'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
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_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1k7t2p
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-12-13 deposited with the CCDC.	2020-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0344
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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^)+(0.0557P)^2^+0.3479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2144
_reflns_number_total             2400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06417f2.cif
_cod_data_source_block           s2491
_cod_depositor_comments
;Adding full bibliography for 7059346--7059347.cif.

 Adding full bibliography for 7059346--7059347.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059346
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_shelxl_version_number           2013-4
_shelx_res_checksum              6321