#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/06/4020664.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_4020664
loop_
_publ_author_name
'Yong-Hua Yang'
'Min Shi'
_publ_section_title
;
 Ring-Expanding Reaction of Cyclopropyl Amides with
 Triphenylphosphine and Carbon Tetrahalide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8645
_journal_page_last               8648
_journal_paper_doi               10.1021/jo0516988
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H15 N O3'
_chemical_formula_weight         221.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.452(2)
_cell_angle_beta                 101.450(2)
_cell_angle_gamma                114.134(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4864(11)
_cell_length_b                   8.5814(11)
_cell_length_c                   8.6437(12)
_cell_measurement_temperature    293(2)
_cell_volume                     544.40(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.350
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4020664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
N1 N 0.33906(16) 0.06845(15) 0.40113(14) 0.0385(4) Uani 1 1 d . . .
O1 O -0.00246(17) -0.19780(14) 0.76171(14) 0.0546(4) Uani 1 1 d . . .
O2 O 0.29334(19) 0.42400(14) 0.84453(15) 0.0643(4) Uani 1 1 d . . .
O3 O 0.23256(18) -0.23223(14) 0.30459(15) 0.0609(4) Uani 1 1 d . . .
C1 C 0.27498(18) 0.07874(18) 0.53890(16) 0.0366(4) Uani 1 1 d . . .
C2 C 0.16667(19) -0.07463(18) 0.57911(17) 0.0391(4) Uani 1 1 d . . .
C3 C 0.10348(19) -0.05667(19) 0.71170(17) 0.0401(4) Uani 1 1 d . . .
C4 C 0.1410(2) 0.1067(2) 0.80627(18) 0.0435(4) Uani 1 1 d . . .
C5 C 0.2477(2) 0.2559(2) 0.76500(18) 0.0446(4) Uani 1 1 d . . .
C6 C 0.3165(2) 0.2427(2) 0.63359(18) 0.0439(4) Uani 1 1 d . . .
C7 C 0.3097(2) -0.08055(19) 0.29375(18) 0.0423(4) Uani 1 1 d . . .
C8 C 0.3874(3) -0.0312(2) 0.1569(2) 0.0516(5) Uani 1 1 d . . .
C9 C 0.4806(2) 0.1668(2) 0.1990(2) 0.0540(5) Uani 1 1 d . . .
H7 H 0.4344 0.2095 0.1115 0.065 Uiso 1 1 calc R . .
H6 H 0.6093 0.2098 0.2161 0.065 Uiso 1 1 calc R . .
C10 C 0.4425(2) 0.2294(2) 0.3542(2) 0.0472(4) Uani 1 1 d . . .
C11 C -0.0429(3) -0.3689(2) 0.6733(3) 0.0581(5) Uani 1 1 d . . .
C12 C 0.2275(4) 0.4478(3) 0.9797(3) 0.0654(6) Uani 1 1 d . . .
H1 H 0.138(2) -0.183(2) 0.5161(19) 0.044(4) Uiso 1 1 d . . .
H2 H 0.092(2) 0.119(3) 0.899(2) 0.057(5) Uiso 1 1 d . . .
H3 H 0.387(3) 0.352(3) 0.612(2) 0.057(5) Uiso 1 1 d . . .
H4 H 0.470(3) -0.082(3) 0.150(3) 0.072(6) Uiso 1 1 d . . .
H5 H 0.282(3) -0.082(3) 0.058(3) 0.076(6) Uiso 1 1 d . . .
H8 H 0.558(3) 0.300(3) 0.439(3) 0.074(6) Uiso 1 1 d . . .
H9 H 0.373(3) 0.288(3) 0.335(2) 0.067(6) Uiso 1 1 d . . .
H10 H -0.123(3) -0.442(3) 0.719(3) 0.073(6) Uiso 1 1 d . . .
H11 H 0.069(3) -0.384(3) 0.685(3) 0.081(7) Uiso 1 1 d . . .
H12 H -0.108(3) -0.391(3) 0.560(3) 0.075(6) Uiso 1 1 d . . .
H13 H 0.262(3) 0.397(3) 1.063(3) 0.088(7) Uiso 1 1 d . . .
H14 H 0.095(4) 0.393(3) 0.944(3) 0.082(7) Uiso 1 1 d . . .
H15 H 0.276(3) 0.570(4) 1.017(3) 0.094(8) Uiso 1 1 d . . .
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
N1 C7 1.3628(19) . ?
N1 C1 1.4096(18) . ?
N1 C10 1.4690(18) . ?
O1 C3 1.3710(17) . ?
O1 C11 1.418(2) . ?
O2 C5 1.3598(19) . ?
O2 C12 1.415(2) . ?
O3 C7 1.2226(19) . ?
C1 C6 1.384(2) . ?
C1 C2 1.404(2) . ?
C2 C3 1.373(2) . ?
C2 H1 0.914(18) . ?
C3 C4 1.390(2) . ?
C4 C5 1.379(2) . ?
C4 H2 0.98(2) . ?
C5 C6 1.387(2) . ?
C6 H3 0.95(2) . ?
C7 C8 1.498(2) . ?
C8 C9 1.500(2) . ?
C8 H4 0.97(2) . ?
C8 H5 0.99(2) . ?
C9 C10 1.514(2) . ?
C9 H7 0.9700 . ?
C9 H6 0.9700 . ?
C10 H8 0.98(2) . ?
C10 H9 0.92(2) . ?
C11 H10 0.92(2) . ?
C11 H11 1.00(2) . ?
C11 H12 0.97(2) . ?
C12 H13 0.96(3) . ?
C12 H14 0.98(3) . ?
C12 H15 0.93(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9833351
