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_7054942
_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         'C16 H13 N3 O4 S2'
_chemical_formula_sum            'C16 H13 N3 O4 S2'
_chemical_formula_weight         375.41
_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_update_record
;
2012-08-20 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.226(2)
_cell_length_b                   10.807(2)
_cell_length_c                   14.909(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.12
_cell_measurement_theta_min      2.80
_cell_volume                     1697.1(6)
_computing_cell_refinement
;
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
;
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
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            129050
_diffrn_reflns_theta_full        49.12
_diffrn_reflns_theta_max         49.12
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_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    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.085
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         17254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.2157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                14297
_reflns_number_total             17254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00368g3.cif
_cod_data_source_block           TS799
_cod_original_cell_volume        1697.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7054942