#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002010
loop_
_publ_author_name
'Koh, L. L.'
'Lee, C.-K.'
'Sim, K. Y.'
'Zhu, J.'
_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       ω
_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\cF²/sin(2θ)]^-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/[σ²(F)+0.0004F²]'
_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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .8350(6) .1943(6) .3107(2) .0600(10)
C(2) .7567(6) .3837(6) .2859(3) .072(2)
C(3) .5552(5) .4018(5) .3214(2) .0530(10)
C(5) .3778(5) .2205(5) .4135(2) .0380(10)
C(6) .4096(4) .0911(4) .4766(2) .0360(10)
C(7) .5292(5) -.0777(4) .4543(2) .0380(10)
C(8) .7134(5) -.0262(4) .4128(2) .0380(10)
C(8a) .6664(5) .1087(5) .3526(2) .0410(10)
N(1) .5664(3) .2731(3) .3827(2) .0370(10)
O(6) .2242(3) .0274(3) .50330(10) .0440(10)
O(7) .5742(3) -.1803(3) .51810(10) .0500(10)
O(8) .8005(4) -.1854(3) .38060(10) .0530(10)
H(1A) .8703 .1184 .2702 .080
H(1B) .9473 .2099 .3412 .080
H(2A) .7445 .3866 .2343 .080
H(2B) .8423 .4820 .3007 .080
H(3A) .4524 .3688 .2885 .070
H(3B) .5346 .5264 .3378 .070
H(5A) .3104 .3296 .4296 .050
H(5B) .2989 .1613 .3773 .050
H(6A) .4772 .1553 .5145 .050
H(7A) .4496 -.1536 .4235 .050
H(8A) .8051 .0296 .4455 .050
H(8aa) .5805 .0487 .3189 .050
H(O6) .1930 .0889 .5433 .050
H(O7) .6142 -.2938 .5065 .060
H(O8) .8705 -.2444 .4139 .070
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(8a) 104.4(3) yes
C(2) C(3) N(1) 103.3(3) yes
C(5) C(6) C(7) 111.2(3) yes
C(7) C(6) O(6) 108.1(2) yes
C(6) C(7) O(7) 107.8(3) yes
C(7) C(8) C(8a) 110.6(3) yes
C(8a) C(8) O(8) 107.4(3) yes
C(1) C(8a) N(1) 102.5(3) yes
C(3) N(1) C(5) 114.8(3) yes
C(5) N(1) C(8a) 110.3(3) yes
C(1) C(2) C(3) 105.1(3) yes
C(6) C(5) N(1) 109.6(3) yes
C(5) C(6) O(6) 109.6(3) yes
C(6) C(7) C(8) 112.7(3) yes
C(8) C(7) O(7) 111.4(3) yes
C(7) C(8) O(8) 111.1(3) yes
C(1) C(8a) C(8) 118.4(3) yes
C(8) C(8a) N(1) 109.7(3) yes
C(3) N(1) C(8a) 103.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.539(6) yes
C(2) C(3) 1.533(6) yes
C(5) C(6) 1.512(5) yes
C(6) C(7) 1.524(5) yes
C(7) C(8) 1.522(5) yes
C(8) C(8a) 1.514(5) yes
C(8a) N(1) 1.479(5) yes
C(1) C(8a) 1.521(5) yes
C(3) N(1) 1.468(5) yes
C(5) N(1) 1.461(4) yes
C(6) O(6) 1.437(4) yes
C(7) O(7) 1.428(4) yes
C(8) O(8) 1.425(4) yes
