#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020963.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020963
loop_
_publ_author_name
'Gavin O'Mahony'
'Mark Nieuwenhuyzen'
'Paul Armstrong'
'Paul J. Stevenson'
_publ_section_title
;
 Rapid Stereoselective Access to Key Pumiliotoxin Precursors
 from a Common Intermediate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3968
_journal_page_last               3971
_journal_paper_doi               10.1021/jo0497205
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C9 H17 N O2'
_chemical_formula_weight         171.24
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.650(3)
_cell_length_b                   8.493(3)
_cell_length_c                   14.207(5)
_cell_measurement_temperature    153(2)
_cell_volume                     923.1(6)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.232
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020963
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1665(2) 0.87626(19) 0.47191(11) 0.0308(4) Uani 1 1 d . . .
H1A H 0.2258 0.8385 0.5296 0.037 Uiso 1 1 calc R . .
H1B H 0.0390 0.8596 0.4787 0.037 Uiso 1 1 calc R . .
C2 C 0.2080(2) 1.05163(19) 0.45366(11) 0.0338(4) Uani 1 1 d . . .
H2A H 0.1004 1.1162 0.4567 0.041 Uiso 1 1 calc R . .
H2B H 0.2927 1.0919 0.5005 0.041 Uiso 1 1 calc R . .
C3 C 0.2864(2) 1.05515(18) 0.35464(11) 0.0296(3) Uani 1 1 d . . .
H3A H 0.2479 1.1500 0.3198 0.036 Uiso 1 1 calc R . .
H3B H 0.4157 1.0534 0.3571 0.036 Uiso 1 1 calc R . .
N4 N 0.21795(16) 0.91150(14) 0.31102(8) 0.0234(3) Uani 1 1 d . . .
C5 C 0.3046(2) 0.86271(18) 0.22426(11) 0.0275(3) Uani 1 1 d . . .
H5A H 0.4304 0.8440 0.2363 0.033 Uiso 1 1 calc R . .
H5B H 0.2941 0.9466 0.1762 0.033 Uiso 1 1 calc R . .
C6 C 0.2193(2) 0.71269(19) 0.18881(11) 0.0278(4) Uani 1 1 d . . .
H6A H 0.2805 0.6766 0.1313 0.033 Uiso 1 1 calc R . .
H6B H 0.0962 0.7348 0.1719 0.033 Uiso 1 1 calc R . .
C7 C 0.22479(19) 0.58305(17) 0.26239(11) 0.0268(3) Uani 1 1 d . . .
H7 H 0.3505 0.5564 0.2731 0.032 Uiso 1 1 calc R . .
O7 O 0.14116(14) 0.44408(13) 0.22999(9) 0.0333(3) Uani 1 1 d . . .
H7O H 0.0223 0.4655 0.2238 0.040 Uiso 1 1 d R . .
C8A C 0.23618(19) 0.79222(18) 0.38521(11) 0.0248(3) Uani 1 1 d . . .
H8A H 0.3636 0.7719 0.3950 0.030 Uiso 1 1 calc R . .
O8 O -0.03658(13) 0.65157(11) 0.34922(8) 0.0269(3) Uani 1 1 d . . .
H8O H -0.0611 0.7412 0.3279 0.040 Uiso 1 1 calc R . .
C8 C 0.14894(19) 0.63638(17) 0.35752(10) 0.0247(3) Uani 1 1 d . . .
C9 C 0.1793(2) 0.51265(19) 0.43296(12) 0.0347(4) Uani 1 1 d . . .
H9A H 0.1181 0.4155 0.4157 0.052 Uiso 1 1 calc R . .
H9B H 0.1345 0.5512 0.4933 0.052 Uiso 1 1 calc R . .
H9C H 0.3048 0.4915 0.4385 0.052 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8A 1.520(2) . ?
C1 C2 1.545(2) . ?
C2 C3 1.530(2) . ?
C3 N4 1.4652(19) . ?
N4 C5 1.460(2) . ?
N4 C8A 1.4685(19) . ?
C5 C6 1.518(2) . ?
C6 C7 1.519(2) . ?
C7 O7 1.4193(18) . ?
C7 C8 1.539(2) . ?
C8A C8 1.534(2) . ?
O8 C8 1.4301(18) . ?
C8 C9 1.519(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9587527
