#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101104.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_4101104
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058287t
_journal_year                    2006
_chemical_formula_sum            'C11 H16 Cl N'
_chemical_formula_weight         197.70
_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                   7.49720(10)
_cell_length_b                   7.97470(10)
_cell_length_c                   18.6037(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1112.28(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.181
_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               4101104
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
Cl1 Cl 0.12543(6) 0.06900(6) 0.05764(2) 0.04110(13) Uani 1 1 d . . .
N1 N 0.2178(2) -0.61108(19) -0.03088(8) 0.0361(3) Uani 1 1 d . . .
H1A H 0.3364 -0.6262 -0.0418 0.043 Uiso 1 1 calc R . .
H1B H 0.1816 -0.6971 -0.0013 0.043 Uiso 1 1 calc R . .
C2 C 0.1072(3) -0.6083(2) -0.09872(11) 0.0406(4) Uani 1 1 d . . .
H2A H -0.0205 -0.6257 -0.0850 0.049 Uiso 1 1 calc R . .
C3 C 0.1293(4) -0.4264(3) -0.12205(13) 0.0591(6) Uani 1 1 d . . .
H3A H 0.2472 -0.4080 -0.1447 0.071 Uiso 1 1 calc R . .
H3B H 0.0346 -0.3931 -0.1563 0.071 Uiso 1 1 calc R . .
C4 C 0.1139(5) -0.3316(3) -0.05345(14) 0.0693(7) Uani 1 1 d . . .
H4A H -0.0126 -0.3047 -0.0434 0.083 Uiso 1 1 calc R . .
H4B H 0.1819 -0.2254 -0.0564 0.083 Uiso 1 1 calc R . .
C5 C 0.1898(3) -0.4432(2) 0.00577(11) 0.0450(4) Uani 1 1 d . . .
H5A H 0.3072 -0.3976 0.0221 0.054 Uiso 1 1 calc R . .
C5A C 0.0651(4) -0.4580(3) 0.06914(15) 0.0717(8) Uani 1 1 d . . .
H5AA H 0.1190 -0.5305 0.1057 0.107 Uiso 1 1 calc R . .
H5AB H -0.0483 -0.5067 0.0533 0.107 Uiso 1 1 calc R . .
H5AC H 0.0436 -0.3466 0.0895 0.107 Uiso 1 1 calc R . .
C11 C 0.1590(2) -0.7452(2) -0.15086(9) 0.0376(4) Uani 1 1 d . . .
C12 C 0.0530(3) -0.8852(3) -0.15693(11) 0.0482(5) Uani 1 1 d . . .
H12A H -0.0501 -0.8955 -0.1276 0.058 Uiso 1 1 calc R . .
C13 C 0.0944(4) -1.0120(3) -0.20536(12) 0.0586(6) Uani 1 1 d . . .
H13A H 0.0208 -1.1087 -0.2084 0.070 Uiso 1 1 calc R . .
C14 C 0.2413(4) -0.9977(3) -0.24862(13) 0.0623(6) Uani 1 1 d . . .
H14A H 0.2687 -1.0831 -0.2825 0.075 Uiso 1 1 calc R . .
C15 C 0.3483(4) -0.8592(4) -0.24272(13) 0.0663(7) Uani 1 1 d . . .
H15A H 0.4506 -0.8492 -0.2725 0.080 Uiso 1 1 calc R . .
C16 C 0.3091(3) -0.7337(3) -0.19385(13) 0.0563(6) Uani 1 1 d . . .
H16A H 0.3856 -0.6392 -0.1898 0.068 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
N1 C2 1.510(2) . ?
N1 C5 1.517(2) . ?
C2 C11 1.511(3) . ?
C2 C3 1.523(3) . ?
C3 C4 1.488(3) . ?
C4 C5 1.526(3) . ?
C5 C5A 1.509(3) . ?
C11 C12 1.376(3) . ?
C11 C16 1.384(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.369(4) . ?
C14 C15 1.369(4) . ?
C15 C16 1.384(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659978
