<i>R</i>,<i>R</i>-(+)-Bis[(3-benzyloxazolan-4-yl)methyl] disulfide
Schulz Lang, Ernesto; Burrow, Robert A.; Braga, Antonio Luiz; Appelt, Helmoz Roseniaim; Schneider, Paulo Henrique; Silveira, Claudio Cruz; Wessjohann, Ludger A.; Acta Crystallographica Section E 57 (2001) o41–o42; doi:10.1107/S160053680001878X

data_2200023
_publ_section_title
;
 <i>R</i>,<i>R</i>-(+)-Bis[(3-benzyloxazolan-4-yl)methyl] disulfide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o41
_journal_page_last               o42
_journal_paper_doi               10.1107/S160053680001878X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C22 H28 N2 O2 S2'
_chemical_formula_sum            'C22 H28 N2 O2 S2'
_chemical_formula_weight         416.58
_chemical_name_common            'oxazolidine disulfide'
_chemical_name_systematic
;
R,R-(+)-Bis[(3-benzyloxazolan-4-yl)methyl] disulfide
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.112(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.281(3)
_cell_length_b                   8.925(2)
_cell_length_c                   6.0530(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      10.5
_cell_volume                     1094.0(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'HELENA (Spek, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .501
_diffrn_measured_fraction_theta_max .501
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1307
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .26
_exptl_absorpt_correction_T_max  .974
_exptl_absorpt_correction_T_min  .949
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .18
_refine_diff_density_min         -.20
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   .1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.1198P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                996
_reflns_number_total             1272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6006.cif
_cod_data_source_block           I
_cod_original_cell_volume        1094.1(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2200023
_cod_database_fobs_code          2200023