Preparation and Properties of Methoxycarbonylsulfenyl Isocyanate, CH~3~OC(O)SNCO
Sonia Torrico Vallejos; Mauricio F. Erben; Helge Willner; Roland Boese; Carlos O. Della Védova; Journal of Organic Chemistry 72 (2007) 9074–9080; doi:10.1021/jo701543g

data_4023036
_publ_section_title
;
 Preparation and Properties of Methoxycarbonylsulfenyl
 Isocyanate, CH~3~OC(O)SNCO
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9074
_journal_page_last               9080
_journal_paper_doi               10.1021/jo701543g
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C3 H3 N O3 S'
_chemical_formula_weight         133.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.290(2)
_cell_angle_beta                 71.5570(10)
_cell_angle_gamma                83.4850(10)
_cell_formula_units_Z            6
_cell_length_a                   8.2923(6)
_cell_length_b                   9.8389(7)
_cell_length_c                   11.8651(8)
_cell_measurement_temperature    203(2)
_cell_volume                     847.08(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.676
_diffrn_measured_fraction_theta_max 0.676
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0067
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3475
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.486
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.2330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                2597
_reflns_number_total             2841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo701543g-File003.cif
_cod_data_source_block           ncovdvm
_cod_database_code               4023036