(2<i>R</i>)-<i>N</i>-{3-[Bis(methylsulfanyl)methyleneamino]propionoyl}bornane-10,2-sultam
Dagmara Woźniak; Aneta Szymańska; Artur Sikorski; Antoni Konitz; Tadeusz Lis; Acta Crystallographica Section E 62 (2006) o295–o297; doi:10.1107/S1600536805041541

data_2207842
_publ_section_title
(2<i>R</i>)-<i>N</i>-{3-[Bis(methylsulfanyl)methyleneamino]propionoyl}bornane-10,2-sultam
_journal_coeditor_code           OB6594
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o295
_journal_page_last               o297
_journal_paper_doi               10.1107/S1600536805041541
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H26 N2 O3 S3'
_chemical_formula_moiety         'C16 H26 N2 O3 S3'
_chemical_formula_sum            'C16 H26 N2 O3 S3'
_chemical_formula_weight         390.57
_chemical_name_systematic
;
(2R)-N-{3-[Bis(methylsulfanyl)methylene]aminopropionoyl}bornane-10,2-sultam
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.742(2)
_cell_length_b                   12.348(3)
_cell_length_c                   19.405(3)
_cell_measurement_reflns_used    16987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1855.1(7)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Oxford Diffraction, 2003)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      94(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23438
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'Flack (1983), 2253 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                5197
_reflns_number_total             5320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6594.cif
_cod_data_source_block           I
_cod_database_code               2207842