Vinyl sulfone building blocks in covalently reversible reactions with thiols
Schneider, Thomas H.; Rieger, Max; Ansorg, Kay; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Grabowsky, Simon; New J. Chem. 39 (2015) 5841–5853; doi:10.1039/C5NJ00368G

data_7054946
_publ_section_title
;
 Vinyl sulfone building blocks in covalently reversible reactions with
 thiols
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5841
_journal_page_last               5853
_journal_paper_doi               10.1039/C5NJ00368G
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C11 H12 N2 O2 S2'
_chemical_formula_sum            'C11 H12 N2 O2 S2'
_chemical_formula_weight         268.35
_chemical_name_common            'sulphonly compound'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccxm1cx
_audit_update_record
;
2011-11-03 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9295(16)
_cell_length_b                   11.306(2)
_cell_length_c                   14.113(3)
_cell_measurement_reflns_used    81520
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.7072
_cell_measurement_theta_min      2.9247
_cell_volume                     1246.3(4)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            407484
_diffrn_reflns_theta_full        52.16
_diffrn_reflns_theta_max         52.16
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.837
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
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_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3741
_exptl_crystal_size_mid          0.3566
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_refine_diff_density_max         0.31
_refine_diff_density_min         -0.25
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.706999
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.026495
_refine_ls_R_Fsqd_factor         0.027655
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.020287
_reflns_number_gt                12324
_reflns_number_total             14320
_reflns_threshold_expression     >4sigma(F)
_cod_data_source_file            c5nj00368g2.cif
_cod_data_source_block           ts793
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'p 1 21/n 1'
_cod_database_code               7054946