#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100739.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_7100739
loop_
_publ_author_name
'Jason J. Shiers'
'Guy J. Clarkson'
'Michael Shipman'
'Jerome F. Hayes'
_publ_section_title
;
Rapid Generation of Molecular Complexity using Hybrid
Multi-Component Reactions (MCRs): Application to the Synthesis of
?-Amino Nitriles and 1,2-Diamines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516192d
_journal_year                    2006
_chemical_formula_sum            'C15 H22 N2 O'
_chemical_formula_weight         246.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.508(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.149(6)
_cell_length_b                   10.559(5)
_cell_length_c                   11.588(6)
_cell_measurement_temperature    180(2)
_cell_volume                     1341.3(12)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.220
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.92514(10) 0.03612(9) 0.35434(9) 0.0278(2) Uani 1 1 d . . .
H1A H 0.9659(15) -0.0249(16) 0.4001(14) 0.042 Uiso 1 1 d . . .
H1B H 0.9015(16) 0.0302(16) 0.2766(15) 0.042 Uiso 1 1 d . . .
O2 O 0.95259(8) 0.17376(8) 0.50687(7) 0.0294(2) Uani 1 1 d . . .
C2 C 0.91319(10) 0.14980(10) 0.40247(9) 0.0219(2) Uani 1 1 d . . .
C3 C 0.83681(9) 0.24697(10) 0.31916(9) 0.0199(2) Uani 1 1 d . . .
N4 N 0.86678(8) 0.22486(9) 0.20080(7) 0.0208(2) Uani 1 1 d . . .
C5 C 0.99338(10) 0.26701(11) 0.19907(10) 0.0241(2) Uani 1 1 d . . .
H5A H 1.0112 0.2526 0.1195 0.029 Uiso 1 1 calc R . .
H5B H 1.0503 0.2138 0.2544 0.029 Uiso 1 1 calc R . .
C6 C 1.01808(11) 0.40585(11) 0.23165(11) 0.0301(3) Uani 1 1 d . . .
H6A H 1.1042 0.4267 0.2293 0.036 Uiso 1 1 calc R . .
H6B H 0.9652 0.4608 0.1745 0.036 Uiso 1 1 calc R . .
C8 C 0.86422(10) 0.38307(10) 0.36414(9) 0.0237(2) Uani 1 1 d . . .
H8A H 0.8033 0.4410 0.3189 0.028 Uiso 1 1 calc R . .
H8B H 0.8549 0.3873 0.4474 0.028 Uiso 1 1 calc R . .
C7 C 0.99232(11) 0.42947(11) 0.35434(11) 0.0292(3) Uani 1 1 d . . .
H7A H 0.9991 0.5212 0.3720 0.035 Uiso 1 1 calc R . .
H7B H 1.0537 0.3846 0.4126 0.035 Uiso 1 1 calc R . .
C9 C 0.70093(10) 0.21461(11) 0.31951(10) 0.0242(2) Uani 1 1 d . . .
H9A H 0.6494 0.2807 0.2745 0.029 Uiso 1 1 calc R . .
H9B H 0.6815 0.1333 0.2778 0.029 Uiso 1 1 calc R . .
C10 C 0.66625(12) 0.20408(13) 0.44056(11) 0.0338(3) Uani 1 1 d . . .
H10A H 0.5783 0.1894 0.4318 0.051 Uiso 1 1 calc R . .
H10B H 0.6877 0.2829 0.4842 0.051 Uiso 1 1 calc R . .
H10C H 0.7105 0.1333 0.4835 0.051 Uiso 1 1 calc R . .
C11 C 0.77878(10) 0.27653(11) 0.10145(9) 0.0252(2) Uani 1 1 d . . .
H11A H 0.7797 0.3702 0.1057 0.030 Uiso 1 1 calc R . .
H11B H 0.6956 0.2473 0.1070 0.030 Uiso 1 1 calc R . .
C12 C 0.80914(10) 0.23499(11) -0.01495(9) 0.0232(2) Uani 1 1 d . . .
C13 C 0.84210(11) 0.10997(11) -0.03354(10) 0.0294(3) Uani 1 1 d . . .
H13A H 0.8463 0.0498 0.0280 0.035 Uiso 1 1 calc R . .
C14 C 0.86875(12) 0.07273(13) -0.14056(11) 0.0350(3) Uani 1 1 d . . .
H14A H 0.8923 -0.0123 -0.1515 0.042 Uiso 1 1 calc R . .
C15 C 0.86116(12) 0.15911(14) -0.23205(11) 0.0354(3) Uani 1 1 d . . .
H15A H 0.8788 0.1334 -0.3057 0.042 Uiso 1 1 calc R . .
C16 C 0.82778(12) 0.28277(14) -0.21498(11) 0.0343(3) Uani 1 1 d . . .
H16A H 0.8221 0.3422 -0.2773 0.041 Uiso 1 1 calc R . .
C17 C 0.80249(11) 0.32059(11) -0.10685(10) 0.0287(3) Uani 1 1 d . . .
H17A H 0.7804 0.4060 -0.0958 0.034 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 1.3405(15) . ?
N1 H1A 0.903(18) . ?
N1 H1B 0.894(17) . ?
O2 C2 1.2356(14) . ?
C2 C3 1.5525(15) . ?
C3 N4 1.4881(14) . ?
C3 C8 1.5401(16) . ?
C3 C9 1.5537(16) . ?
N4 C11 1.4743(14) . ?
N4 C5 1.4835(15) . ?
C5 C6 1.5263(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.5215(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C7 1.5336(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.5256(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5142(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.3884(16) . ?
C12 C13 1.3975(17) . ?
C13 C14 1.3839(17) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3921(17) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
