Methyl 3,4-<i>O</i>-isopropylidene-2-<i>O</i>-[(methylsulfanyl)thiocarbonyl]-β-<small>L</small>-arabinoside
Li, Hongqi; Song, Yanxi; Li, Xiumei; Acta Crystallographica Section E 64 (2008) o933–; doi:10.1107/S1600536808011458

data_2218270
_publ_section_title
;Methyl
 3,4-<i>O</i>-isopropylidene-2-<i>O</i>-[(methylsulfanyl)thiocarbonyl]-\b-<small>L</small>-arabinoside
;
_journal_coeditor_code           WK2082
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o933
_journal_paper_doi               10.1107/S1600536808011458
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H18 O5 S2'
_chemical_formula_moiety         'C11 H18 O5 S2'
_chemical_formula_sum            'C11 H18 O5 S2'
_chemical_formula_weight         294.37
_chemical_melting_point_gt       403
_chemical_melting_point_lt       400
_chemical_name_systematic
;Methyl
 3,4-<i>O</i>-isopropylidene-2-<i>O</i>-[(methylsulfanyl)thiocarbonyl]-\
\b-L-arabinoside
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1381(9)
_cell_length_b                   11.2898(11)
_cell_length_c                   13.9405(14)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.912
_cell_measurement_theta_min      4.643
_cell_volume                     1438.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \f
_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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8467
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.390
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details 'Flack (1983), 1306 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2487
_reflns_number_total             3115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2082.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2218270
_cod_database_fobs_code          2218270