3-<i>epi</i>-Casuarine monohydrate
Christopher Newton; Jeroen van Ameijde; George W. J. Fleet; Robert J. Nash; Watkin, David J.; Acta Crystallographica Section E 60 (2004) o1463–o1464; doi:10.1107/S1600536804018665

data_2204132
_publ_section_title
;
 3-<i>epi</i>-Casuarine monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1463
_journal_page_last               o1464
_journal_paper_doi               10.1107/S1600536804018665
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C8 H15 N1 O5, H2 O'
_chemical_formula_moiety         'C8 H15 N1 O5, H2 O'
_chemical_formula_sum            'C8 H17 N O6'
_chemical_formula_weight         223.23
_chemical_name_systematic
;
(1R,2R,3S,6S,7S,7aR)-3-Hydroxymethyl-1,2,6,7-
tetrahydroxypyrrolizidine monohydrate or (2S,3R,4R,5R,6S,7S)-2-Hydroxymethyl-
1-azabicyclo[3.3.0]-octan-3,4,6,7-tetraol monohydrate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6230(2)
_cell_length_b                   7.6230(2)
_cell_length_c                   33.8174(10)
_cell_measurement_reflns_used    1241
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1965.13(9)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            9161
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         5.234
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0139
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000220
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F)+(0.029P)^2^+0.165P], where P = [max(F~o~^2^,0)+2F~c~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0723
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1372
_reflns_number_total             1372
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            cf6365.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8 H17 N1 O6'
_cod_database_code               2204132
_cod_database_fobs_code          2204132