An n‒>pi^*^ interaction reduces the electrophilicity of the acceptor carbonyl group
Amit Choudhary; Charles G. Fry; Kimberli J. Kamer; Ronald T. Raines; Chem.Commun. 49 (2013) 8166–; doi:10.1039/c3cc44573a

data_7109726
_publ_section_title
;
 An n-->pi^*^ interaction reduces the electrophilicity of the acceptor
 carbonyl group
;
_journal_name_full               Chem.Commun.
_journal_page_first              8166
_journal_paper_doi               10.1039/c3cc44573a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C7 H12 N2 S2'
_chemical_formula_weight         188.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007. 
;
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_cell_angle_gamma                90.00
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_cell_length_c                   11.6513(12)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.46
_cell_volume                     889.76(16)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\% \w and 0.6\% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.9240
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_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
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_refine_diff_density_max         0.439
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         908
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.7668P] where P=(Fo^2^+2Fc^2^)/3'
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