Structure of 1-deoxycastanospermine
Koh, L. L.; Lee, C.-K.; Sim, K. Y.; Zhu, J.; Acta Crystallographica Section C 49 (1993) 391–392; doi:10.1107/S0108270192009120

data_2002010
_publ_section_title
;
 Structure of 1-deoxycastanospermine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              391
_journal_page_last               392
_journal_paper_doi               10.1107/S0108270192009120
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H15 N O3'
_chemical_formula_weight         173.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.841(8)
_cell_length_b                   7.219(6)
_cell_length_c                   18.51(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      3.5
_cell_volume                     914.1(16)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  n/a
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            875
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       \c=0.0042
_refine_ls_extinction_method     F*=F[1+0.002\cF^2^/sin(2\q)]^-0.25^
_refine_ls_goodness_of_fit_obs   1.74
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     110
_refine_ls_number_reflns         731
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          731
_reflns_number_total             857
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hl1013.cif
_cod_data_source_block           hl1013_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        914.3(17)
_cod_original_formula_sum        'C8 H15 N1 O3'
_cod_database_code               2002010