(6<i>S</i>)-Methyl-<small>L</small>-swainsonine [(1<i>R</i>,2<i>S</i>,6<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-methyloctahydroindolizine-1,2,8-triol]
Håkansson, Anders E.; Horne, Graeme; Fleet, George W.J.; Watkin, David J.; Acta Crystallographica Section E 63 (2007) o210–o212; doi:10.1107/S1600536806052111

data_2211890
_publ_section_title
;(6<i>S</i>)-Methyl-<small>L</small>-swainsonine
 [(1<i>R</i>,2<i>S</i>,6<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-methyloctahydroindolizine-1,2,8-triol]
;
_journal_coeditor_code           LH2265
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o210
_journal_page_last               o212
_journal_paper_doi               10.1107/S1600536806052111
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H17 N1 O3'
_chemical_formula_moiety         'C9 H17 N1 O3'
_chemical_formula_sum            'C9 H17 N O3'
_chemical_formula_weight         187.24
_chemical_name_common
;
(6S)-Methyl-L-swainsonine
;
_chemical_name_systematic
;
(1R,2S,6S,8S,8aS)-6-methyloctahydroindolizine-1,2,8-triol
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.4494(6)
_cell_length_b                   11.4494(6)
_cell_length_c                   6.1727(2)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     700.76(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'user defined structure solution'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6022
_diffrn_reflns_theta_full        27.095
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_min         2.054
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9720
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1020
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000219
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + (0.04P)^2^ + 0.1P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                982
_reflns_number_total             1025
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2265.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 31 '
_cod_original_formula_sum        'C9 H17 N1 O3'
_cod_database_code               2211890
_cod_database_fobs_code          2211890