#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100666.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_4100666
loop_
_publ_author_name
'Bhargava, Surbhi'
'Hou, Jianjun'
'Parvez, Masood'
'Sorensen, Ted S.'
_publ_section_title
;
Preparation and Crystal Structure of Two Bicyclo[1.1.0]butan-2-ones. A Hybrid
Oxyallyl-Cyclopropanone Motif
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043646q
_journal_year                    2005
_chemical_formula_moiety         'C15 H26 O'
_chemical_formula_sum            'C15 H26 O'
_chemical_formula_weight         222.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.64(3)
_cell_angle_beta                 95.54(3)
_cell_angle_gamma                107.96(3)
_cell_formula_units_Z            2
_cell_length_a                   6.659(4)
_cell_length_b                   10.520(5)
_cell_length_c                   10.674(5)
_cell_measurement_temperature    153(2)
_cell_volume                     699.6(6)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.056
_refine_diff_density_rms         0.040
_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               4100666
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
O1 O -0.10640(19) 0.07548(13) 0.18763(12) 0.0382(4) Uani 1 1 d . . .
C1 C 0.2107(3) -0.00732(16) 0.18294(15) 0.0254(4) Uani 1 1 d . . .
C2 C 0.0749(3) 0.07570(17) 0.17594(15) 0.0275(4) Uani 1 1 d . . .
C3 C 0.2919(3) 0.16305(16) 0.19347(16) 0.0264(4) Uani 1 1 d . . .
C4 C 0.3813(3) 0.07257(17) 0.11301(17) 0.0277(4) Uani 1 1 d . . .
H4A H 0.524(3) 0.0794(18) 0.1438(17) 0.033 Uiso 1 1 d . . .
H4B H 0.350(3) 0.0630(18) 0.0216(19) 0.033 Uiso 1 1 d . . .
C5 C 0.2149(3) -0.11415(16) 0.26695(16) 0.0264(4) Uani 1 1 d . . .
C6 C 0.1094(3) -0.08646(19) 0.38445(17) 0.0354(4) Uani 1 1 d . . .
H6A H 0.1054 -0.1562 0.4385 0.042 Uiso 1 1 calc R . .
H6B H -0.0363 -0.0881 0.3570 0.042 Uiso 1 1 calc R . .
H6C H 0.1918 0.0025 0.4327 0.042 Uiso 1 1 calc R . .
C7 C 0.4468(3) -0.10180(19) 0.31261(18) 0.0357(4) Uani 1 1 d . . .
H7A H 0.4492 -0.1709 0.3665 0.043 Uiso 1 1 calc R . .
H7B H 0.5203 -0.0118 0.3617 0.043 Uiso 1 1 calc R . .
H7C H 0.5190 -0.1149 0.2388 0.043 Uiso 1 1 calc R . .
C8 C 0.0892(3) -0.25681(17) 0.18585(17) 0.0309(4) Uani 1 1 d . . .
C9 C 0.1952(4) -0.2810(2) 0.0677(2) 0.0523(6) Uani 1 1 d . . .
H9A H 0.1144 -0.3697 0.0183 0.063 Uiso 1 1 calc R . .
H9B H 0.3417 -0.2781 0.0945 0.063 Uiso 1 1 calc R . .
H9C H 0.1970 -0.2104 0.0149 0.063 Uiso 1 1 calc R . .
C10 C -0.1402(3) -0.26652(19) 0.1404(2) 0.0455(5) Uani 1 1 d . . .
H10A H -0.2135 -0.3545 0.0875 0.055 Uiso 1 1 calc R . .
H10B H -0.1402 -0.1942 0.0902 0.055 Uiso 1 1 calc R . .
H10C H -0.2141 -0.2572 0.2142 0.055 Uiso 1 1 calc R . .
C11 C 0.0821(3) -0.37108(19) 0.2640(2) 0.0450(5) Uani 1 1 d . . .
H11A H 0.0067 -0.4584 0.2107 0.054 Uiso 1 1 calc R . .
H11B H 0.0074 -0.3605 0.3373 0.054 Uiso 1 1 calc R . .
H11C H 0.2279 -0.3674 0.2942 0.054 Uiso 1 1 calc R . .
C12 C 0.4077(3) 0.29060(17) 0.28684(17) 0.0309(4) Uani 1 1 d . . .
C13 C 0.2665(3) 0.3135(2) 0.3864(2) 0.0522(6) Uani 1 1 d . . .
H13A H 0.3366 0.4014 0.4400 0.063 Uiso 1 1 calc R . .
H13B H 0.2438 0.2417 0.4395 0.063 Uiso 1 1 calc R . .
H13C H 0.1289 0.3120 0.3433 0.063 Uiso 1 1 calc R . .
C14 C 0.4505(4) 0.40590(19) 0.2071(2) 0.0460(5) Uani 1 1 d . . .
H14A H 0.5257 0.4920 0.2625 0.055 Uiso 1 1 calc R . .
H14B H 0.3148 0.4092 0.1654 0.055 Uiso 1 1 calc R . .
H14C H 0.5385 0.3903 0.1422 0.055 Uiso 1 1 calc R . .
C15 C 0.6202(3) 0.2875(2) 0.3517(2) 0.0474(5) Uani 1 1 d . . .
H15A H 0.6936 0.3737 0.4073 0.057 Uiso 1 1 calc R . .
H15B H 0.7088 0.2730 0.2869 0.057 Uiso 1 1 calc R . .
H15C H 0.5945 0.2137 0.4026 0.057 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
O1 C2 1.225(2) . ?
C1 C2 1.441(2) . ?
C1 C4 1.508(2) . ?
C1 C5 1.522(2) . ?
C1 C3 1.692(2) . ?
C2 C3 1.434(2) . ?
C3 C4 1.502(2) . ?
C3 C12 1.514(2) . ?
C5 C7 1.535(2) . ?
C5 C6 1.537(2) . ?
C5 C8 1.577(2) . ?
C8 C10 1.526(3) . ?
C8 C11 1.533(3) . ?
C8 C9 1.537(3) . ?
C12 C15 1.525(3) . ?
C12 C13 1.531(3) . ?
C12 C14 1.533(3) . ?
