Carbohydrate nitrone and nitrile oxide cycloaddition approach to chiral sulfur heterocycles and nucleosides
Mukherjee, Subhrangshu; Mandal, Sukhendu B.; Bhattacharjya, Anup; RSC Advances 2 (2012) 8969–; doi:10.1039/c2ra20689g

data_7238670
_publ_section_title
;
 Carbohydrate nitrone and nitrile oxide cycloaddition approach to chiral
 sulfur heterocycles and nucleosides
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              8969
_journal_paper_doi               10.1039/c2ra20689g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C12 H17 N O5 S'
_chemical_formula_weight         287.33
_chemical_name_common
;7,7-Dimethyl-hexahydro-3H-tetraoxa-5-thia-clyclopenta-
indaceneoxide
;
_chemical_name_systematic
;
7,7-Dimethyl-hexahydro-3H-tetraoxa-5-thia-clyclopenta-indaceneoxide
;
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_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                89.913(4)
_cell_angle_beta                 75.058(3)
_cell_angle_gamma                89.886(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8767(5)
_cell_length_b                   8.3370(7)
_cell_length_c                   11.2958(9)
_cell_measurement_reflns_used    276
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_volume                     625.70(9)
_computing_cell_refinement       'Apex 2, Bruker Kappa'
_computing_data_collection       'Apex 2, Bruker Kappa'
_computing_data_reduction        'Apex 2, Bruker Kappa'
_computing_molecular_graphics    'PLATON( Spek,2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  BrukerKappaApex2
_diffrn_measurement_method       DifferenceVectors
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10608
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_extinction_coef       0.0514
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.600
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.599
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                4089
_reflns_number_total             4255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra20689g.txt
_cod_data_source_block           sman1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7238670