#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100400.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_4100400
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C14 H25 Cl O'
_chemical_formula_weight         244.79
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.838(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.300(5)
_cell_length_b                   4.7397(10)
_cell_length_c                   16.127(4)
_cell_measurement_temperature    143(1)
_cell_volume                     1438.4(6)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.130
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4100400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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 0.11114(17) 0.6051(7) 0.48355(18) 0.0465(8) Uani 1 1 d . . .
H1A H 0.0655 0.6210 0.4439 0.062 Uiso 1 1 calc R . .
H1B H 0.1284 0.7943 0.4990 0.062 Uiso 1 1 calc R . .
C2 C 0.16257(14) 0.4557(8) 0.44062(15) 0.0370(7) Uani 1 1 d . . .
H2A H 0.1441 0.2698 0.4228 0.049 Uiso 1 1 calc R . .
H2B H 0.2075 0.4314 0.4812 0.049 Uiso 1 1 calc R . .
C3 C 0.17531(14) 0.6158(7) 0.36376(17) 0.0339(7) Uani 1 1 d . . .
H3A H 0.1300 0.6472 0.3246 0.045 Uiso 1 1 calc R . .
H3B H 0.1953 0.7989 0.3823 0.045 Uiso 1 1 calc R . .
C4 C 0.22461(13) 0.4663(6) 0.31663(15) 0.0329(7) Uani 1 1 d . . .
H4A H 0.2700 0.4351 0.3556 0.044 Uiso 1 1 calc R . .
H4B H 0.2047 0.2832 0.2980 0.044 Uiso 1 1 calc R . .
C5 C 0.23674(13) 0.6267(6) 0.24079(16) 0.0296(7) Uani 1 1 d . . .
H5 H 0.2605 0.8092 0.2540 0.039 Uiso 1 1 calc R . .
C6 C 0.18233(14) 0.6175(7) 0.15794(17) 0.0387(7) Uani 1 1 d . . .
H6A H 0.1412 0.4972 0.1547 0.051 Uiso 1 1 calc R . .
H6B H 0.1733 0.7901 0.1250 0.051 Uiso 1 1 calc R . .
C7 C 0.25334(13) 0.4778(6) 0.16571(14) 0.0278(6) Uani 1 1 d . . .
H7 H 0.2525 0.2714 0.1689 0.037 Uiso 1 1 calc R . .
C8 C 0.30473(12) 0.5962(6) 0.11725(14) 0.0251(6) Uani 1 1 d . . .
H8 H 0.3048 0.8020 0.1232 0.033 Uiso 1 1 calc R . .
C9 C 0.38082(12) 0.4936(6) 0.14781(14) 0.0261(6) Uani 1 1 d . . .
H9 H 0.3804 0.2875 0.1427 0.035 Uiso 1 1 calc R . .
C10 C 0.42868(13) 0.6088(7) 0.09268(17) 0.0378(7) Uani 1 1 d . . .
H10A H 0.4259 0.8132 0.0921 0.050 Uiso 1 1 calc R . .
H10B H 0.4115 0.5431 0.0348 0.050 Uiso 1 1 calc R . .
C11 C 0.50662(13) 0.5199(7) 0.12349(18) 0.0436(8) Uani 1 1 d . . .
H11A H 0.5106 0.3174 0.1174 0.058 Uiso 1 1 calc R . .
H11B H 0.5352 0.6103 0.0886 0.058 Uiso 1 1 calc R . .
C12 C 0.53440(14) 0.6013(7) 0.21547(17) 0.0390(7) Uani 1 1 d . . .
H12A H 0.5355 0.8053 0.2204 0.052 Uiso 1 1 calc R . .
H12B H 0.5826 0.5321 0.2346 0.052 Uiso 1 1 calc R . .
C13 C 0.48808(13) 0.4802(7) 0.27177(17) 0.0393(8) Uani 1 1 d . . .
H13A H 0.5054 0.5463 0.3296 0.052 Uiso 1 1 calc R . .
H13B H 0.4916 0.2761 0.2721 0.052 Uiso 1 1 calc R . .
C14 C 0.41027(13) 0.5661(6) 0.24092(15) 0.0320(7) Uani 1 1 d . . .
H14A H 0.3821 0.4714 0.2754 0.043 Uiso 1 1 calc R . .
H14B H 0.4060 0.7677 0.2487 0.043 Uiso 1 1 calc R . .
O1 O 0.28128(9) 0.5304(4) 0.02844(10) 0.0323(5) Uani 1 1 d . . .
H1 H 0.2558 0.6578 0.0045 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.09989(5) 0.4235(2) 0.57661(5) 0.0605(3) Uani 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
C1 C2 1.507(4) . ?
C1 Cl1 1.785(3) . ?
C2 C3 1.519(4) . ?
C3 C4 1.519(4) . ?
C4 C5 1.502(3) . ?
C5 C7 1.496(3) . ?
C5 C6 1.506(4) . ?
C6 C7 1.502(4) . ?
C7 C8 1.501(3) . ?
C8 O1 1.437(3) . ?
C8 C9 1.521(3) . ?
C9 C10 1.519(3) . ?
C9 C14 1.522(3) . ?
C10 C11 1.535(4) . ?
C11 C12 1.511(4) . ?
C12 C13 1.521(4) . ?
C13 C14 1.528(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9718057
