#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/07/7100740.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_7100740
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            'C23 H30 N2 O'
_chemical_formula_weight         350.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.470(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.33(2)
_cell_length_b                   13.742(10)
_cell_length_c                   11.347(8)
_cell_measurement_temperature    180(2)
_cell_volume                     4176(5)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.115
_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/c'
_cod_database_code               7100740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C101 C 0.12308(11) 0.1929(2) 0.3747(2) 0.0572(7) Uani 1 1 d . . .
H10A H 0.1036 0.1494 0.4115 0.069 Uiso 1 1 calc R . .
C102 C 0.17381(12) 0.1993(3) 0.4183(3) 0.0760(10) Uani 1 1 d . . .
H10B H 0.1889 0.1587 0.4832 0.091 Uiso 1 1 calc R . .
C103 C 0.20311(12) 0.2636(3) 0.3696(3) 0.0786(10) Uani 1 1 d . . .
H10C H 0.2379 0.2682 0.4012 0.094 Uiso 1 1 calc R . .
C104 C 0.18090(11) 0.3209(3) 0.2742(3) 0.0722(9) Uani 1 1 d . . .
H10D H 0.2004 0.3661 0.2399 0.087 Uiso 1 1 calc R . .
C105 C 0.13023(10) 0.3126(2) 0.2285(2) 0.0578(8) Uani 1 1 d . . .
H10E H 0.1156 0.3515 0.1615 0.069 Uiso 1 1 calc R . .
C106 C 0.10009(9) 0.24905(18) 0.2775(2) 0.0419(6) Uani 1 1 d . . .
C107 C 0.04445(9) 0.24078(17) 0.2281(2) 0.0401(6) Uani 1 1 d . . .
H10F H 0.0396 0.2106 0.1474 0.048 Uiso 1 1 calc R . .
H10G H 0.0301 0.1959 0.2804 0.048 Uiso 1 1 calc R . .
N108 N 0.01602(7) 0.33179(14) 0.21763(16) 0.0377(5) Uani 1 1 d . . .
O109 O 0.02948(6) 0.37587(12) 0.03111(13) 0.0418(4) Uani 1 1 d . . .
C109 C 0.01183(8) 0.39222(16) 0.12214(19) 0.0349(5) Uani 1 1 d . . .
N110 N -0.01401(8) 0.47191(16) 0.14238(18) 0.0439(5) Uani 1 1 d . . .
H110 H -0.0214(11) 0.517(2) 0.089(3) 0.066 Uiso 1 1 d . . .
C111 C -0.03276(10) 0.46503(18) 0.2513(2) 0.0441(6) Uani 1 1 d . . .
H11E H -0.0695 0.4573 0.2339 0.053 Uiso 1 1 calc R . .
H11F H -0.0238 0.5235 0.3019 0.053 Uiso 1 1 calc R . .
C112 C -0.00664(9) 0.37281(17) 0.31405(19) 0.0375(5) Uani 1 1 d . . .
C113 C -0.04458(9) 0.30316(18) 0.3527(2) 0.0428(6) Uani 1 1 d . . .
H11G H -0.0258 0.2520 0.4041 0.051 Uiso 1 1 calc R . .
H11H H -0.0638 0.3402 0.4032 0.051 Uiso 1 1 calc R . .
C114 C -0.08184(10) 0.2532(2) 0.2526(2) 0.0538(7) Uani 1 1 d . . .
H11I H -0.0986 0.3030 0.1954 0.065 Uiso 1 1 calc R . .
H11J H -0.0636 0.2085 0.2080 0.065 Uiso 1 1 calc R . .
C115 C -0.12083(10) 0.1964(2) 0.3018(3) 0.0559(7) Uani 1 1 d . . .
C116 C -0.17033(13) 0.2255(3) 0.2823(4) 0.0983(13) Uani 1 1 d . . .
H11A H -0.1807 0.2811 0.2340 0.118 Uiso 1 1 calc R . .
C117 C -0.20500(15) 0.1742(4) 0.3326(6) 0.1237(18) Uani 1 1 d . . .
H11B H -0.2388 0.1949 0.3189 0.148 Uiso 1 1 calc R . .
C118 C -0.19029(17) 0.0931(3) 0.4025(5) 0.1078(15) Uani 1 1 d . . .
H11C H -0.2140 0.0580 0.4366 0.129 Uiso 1 1 calc R . .
C119 C -0.14200(14) 0.0637(3) 0.4224(3) 0.0789(10) Uani 1 1 d . . .
H11D H -0.1319 0.0078 0.4704 0.095 Uiso 1 1 calc R . .
C120 C -0.10731(12) 0.1152(2) 0.3727(3) 0.0651(8) Uani 1 1 d . . .
H12B H -0.0735 0.0942 0.3879 0.078 Uiso 1 1 calc R . .
C121 C 0.03449(9) 0.39715(17) 0.4240(2) 0.0401(6) Uani 1 1 d . . .
H12F H 0.0179 0.4200 0.4890 0.048 Uiso 1 1 calc R . .
H12G H 0.0520 0.3358 0.4521 0.048 Uiso 1 1 calc R . .
C122 C 0.07390(10) 0.4722(2) 0.4095(2) 0.0499(7) Uani 1 1 d . . .
H12H H 0.0589 0.5380 0.4056 0.060 Uiso 1 1 calc R . .
H12I H 0.0849 0.4603 0.3327 0.060 Uiso 1 1 calc R . .
C123 C 0.11924(11) 0.4686(2) 0.5128(3) 0.0652(8) Uani 1 1 d . . .
H12J H 0.1076 0.4774 0.5894 0.078 Uiso 1 1 calc R . .
H12K H 0.1344 0.4031 0.5145 0.078 Uiso 1 1 calc R . .
C124 C 0.15886(13) 0.5431(3) 0.5069(4) 0.0876(11) Uani 1 1 d . . .
H12L H 0.1446 0.6091 0.5093 0.105 Uiso 1 1 calc R . .
H12M H 0.1704 0.5361 0.4299 0.105 Uiso 1 1 calc R . .
C125 C 0.20448(14) 0.5309(4) 0.6144(4) 0.1138(16) Uani 1 1 d . . .
H12C H 0.2315 0.5744 0.6028 0.171 Uiso 1 1 calc R . .
H12D H 0.2162 0.4633 0.6176 0.171 Uiso 1 1 calc R . .
H12E H 0.1942 0.5472 0.6900 0.171 Uiso 1 1 calc R . .
C201 C 0.38153(11) 0.1838(2) 0.2554(2) 0.0540(7) Uani 1 1 d . . .
H20A H 0.4019 0.1440 0.3138 0.065 Uiso 1 1 calc R . .
C202 C 0.33043(11) 0.1830(3) 0.2466(3) 0.0686(9) Uani 1 1 d . . .
H20B H 0.3162 0.1410 0.2972 0.082 Uiso 1 1 calc R . .
C203 C 0.29981(11) 0.2418(3) 0.1660(3) 0.0709(9) Uani 1 1 d . . .
H20C H 0.2647 0.2411 0.1608 0.085 Uiso 1 1 calc R . .
C204 C 0.32094(11) 0.3015(3) 0.0930(3) 0.0739(10) Uani 1 1 d . . .
H20D H 0.3004 0.3437 0.0379 0.089 Uiso 1 1 calc R . .
C205 C 0.37235(10) 0.3004(2) 0.0995(3) 0.0606(8) Uani 1 1 d . . .
H20E H 0.3864 0.3408 0.0469 0.073 Uiso 1 1 calc R . .
C206 C 0.40358(9) 0.24131(17) 0.1813(2) 0.0405(6) Uani 1 1 d . . .
C207 C 0.45993(9) 0.23816(17) 0.1875(2) 0.0400(6) Uani 1 1 d . . .
H20F H 0.4749 0.1948 0.2547 0.048 Uiso 1 1 calc R . .
H20G H 0.4660 0.2081 0.1124 0.048 Uiso 1 1 calc R . .
N208 N 0.48611(7) 0.33116(13) 0.20373(15) 0.0369(5) Uani 1 1 d . . .
O209 O 0.47259(6) 0.37403(12) 0.00394(13) 0.0423(4) Uani 1 1 d . . .
C209 C 0.48977(8) 0.39175(16) 0.11187(19) 0.0347(5) Uani 1 1 d . . .
N210 N 0.51386(9) 0.47335(16) 0.15607(17) 0.0465(6) Uani 1 1 d . . .
H210 H 0.5201(11) 0.519(2) 0.114(3) 0.070 Uiso 1 1 d . . .
C211 C 0.53287(10) 0.46726(18) 0.2832(2) 0.0452(6) Uani 1 1 d . . .
H21E H 0.5235 0.5255 0.3250 0.054 Uiso 1 1 calc R . .
H21F H 0.5697 0.4609 0.3008 0.054 Uiso 1 1 calc R . .
C212 C 0.50771(9) 0.37406(17) 0.32185(19) 0.0377(5) Uani 1 1 d . . .
C213 C 0.54614(9) 0.30668(18) 0.3978(2) 0.0431(6) Uani 1 1 d . . .
H21G H 0.5278 0.2541 0.4300 0.052 Uiso 1 1 calc R . .
H21H H 0.5641 0.3445 0.4675 0.052 Uiso 1 1 calc R . .
C214 C 0.58557(10) 0.2588(2) 0.3354(2) 0.0552(7) Uani 1 1 d . . .
H21I H 0.5686 0.2153 0.2704 0.066 Uiso 1 1 calc R . .
H21J H 0.6032 0.3100 0.2986 0.066 Uiso 1 1 calc R . .
C215 C 0.62290(10) 0.2011(2) 0.4234(3) 0.0573(7) Uani 1 1 d . . .
C216 C 0.67136(14) 0.2322(3) 0.4603(4) 0.1016(13) Uani 1 1 d . . .
H21A H 0.6820 0.2900 0.4270 0.122 Uiso 1 1 calc R . .
C217 C 0.70526(17) 0.1805(5) 0.5459(6) 0.139(2) Uani 1 1 d . . .
H21B H 0.7386 0.2029 0.5703 0.167 Uiso 1 1 calc R . .
C218 C 0.6898(2) 0.0967(4) 0.5945(5) 0.1197(17) Uani 1 1 d . . .
H21C H 0.7124 0.0619 0.6544 0.144 Uiso 1 1 calc R . .
C219 C 0.64258(16) 0.0641(3) 0.5567(4) 0.0937(12) Uani 1 1 d . . .
H21D H 0.6324 0.0050 0.5881 0.112 Uiso 1 1 calc R . .
C220 C 0.60910(12) 0.1158(2) 0.4732(3) 0.0675(9) Uani 1 1 d . . .
H22A H 0.5759 0.0925 0.4492 0.081 Uiso 1 1 calc R . .
C221 C 0.46594(10) 0.39636(17) 0.3900(2) 0.0415(6) Uani 1 1 d . . .
H22E H 0.4493 0.3342 0.4022 0.050 Uiso 1 1 calc R . .
H22F H 0.4816 0.4212 0.4706 0.050 Uiso 1 1 calc R . .
C222 C 0.42551(10) 0.4686(2) 0.3336(2) 0.0499(7) Uani 1 1 d . . .
H22G H 0.4154 0.4550 0.2465 0.060 Uiso 1 1 calc R . .
H22H H 0.4392 0.5354 0.3431 0.060 Uiso 1 1 calc R . .
C223 C 0.37957(11) 0.4624(2) 0.3918(3) 0.0623(8) Uani 1 1 d . . .
H22I H 0.3664 0.3952 0.3824 0.075 Uiso 1 1 calc R . .
H22J H 0.3902 0.4751 0.4790 0.075 Uiso 1 1 calc R . .
C224 C 0.33761(13) 0.5323(3) 0.3409(4) 0.0900(11) Uani 1 1 d . . .
H22K H 0.3271 0.5217 0.2532 0.108 Uiso 1 1 calc R . .
H22L H 0.3497 0.6001 0.3539 0.108 Uiso 1 1 calc R . .
C225 C 0.29169(15) 0.5168(4) 0.4030(5) 0.1204(17) Uani 1 1 d . . .
H22B H 0.2653 0.5633 0.3700 0.181 Uiso 1 1 calc R . .
H22C H 0.3021 0.5272 0.4899 0.181 Uiso 1 1 calc R . .
H22D H 0.2790 0.4503 0.3879 0.181 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
C101 C102 1.379(4) . ?
C101 C106 1.389(4) . ?
C101 H10A 0.9500 . ?
C102 C103 1.379(5) . ?
C102 H10B 0.9500 . ?
C103 C104 1.378(4) . ?
C103 H10C 0.9500 . ?
C104 C105 1.383(4) . ?
C104 H10D 0.9500 . ?
C105 C106 1.390(4) . ?
C105 H10E 0.9500 . ?
C106 C107 1.517(4) . ?
C107 N108 1.465(3) . ?
C107 H10F 0.9900 . ?
C107 H10G 0.9900 . ?
N108 C109 1.352(3) . ?
N108 C112 1.472(3) . ?
O109 C109 1.244(3) . ?
C109 N110 1.347(3) . ?
N110 C111 1.432(3) . ?
N110 H110 0.86(3) . ?
C111 C112 1.556(3) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 C113 1.538(3) . ?
C112 C121 1.541(3) . ?
C113 C114 1.530(4) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.514(4) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C120 1.382(4) . ?
C115 C116 1.386(5) . ?
C116 C117 1.392(6) . ?
C116 H11A 0.9500 . ?
C117 C118 1.380(6) . ?
C117 H11B 0.9500 . ?
C118 C119 1.355(5) . ?
C118 H11C 0.9500 . ?
C119 C120 1.390(5) . ?
C119 H11D 0.9500 . ?
C120 H12B 0.9500 . ?
C121 C122 1.524(4) . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C122 C123 1.528(4) . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C123 C124 1.501(5) . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C124 C125 1.570(6) . ?
C124 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
C125 H12C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C201 C206 1.377(4) . ?
C201 C202 1.380(4) . ?
C201 H20A 0.9500 . ?
C202 C203 1.373(4) . ?
C202 H20B 0.9500 . ?
C203 C204 1.372(4) . ?
C203 H20C 0.9500 . ?
C204 C205 1.392(4) . ?
C204 H20D 0.9500 . ?
C205 C206 1.391(4) . ?
C205 H20E 0.9500 . ?
C206 C207 1.528(4) . ?
C207 N208 1.458(3) . ?
C207 H20F 0.9900 . ?
C207 H20G 0.9900 . ?
N208 C209 1.353(3) . ?
N208 C212 1.476(3) . ?
O209 C209 1.245(3) . ?
C209 N210 1.346(3) . ?
N210 C211 1.435(3) . ?
N210 H210 0.83(3) . ?
C211 C212 1.557(3) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C212 C213 1.531(3) . ?
C212 C221 1.532(4) . ?
C213 C214 1.549(4) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 C215 1.504(4) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 C216 1.375(5) . ?
C215 C220 1.386(4) . ?
C216 C217 1.395(6) . ?
C216 H21A 0.9500 . ?
C217 C218 1.379(7) . ?
C217 H21B 0.9500 . ?
C218 C219 1.354(6) . ?
C218 H21C 0.9500 . ?
C219 C220 1.377(5) . ?
C219 H21D 0.9500 . ?
C220 H22A 0.9500 . ?
C221 C222 1.528(4) . ?
C221 H22E 0.9900 . ?
C221 H22F 0.9900 . ?
C222 C223 1.533(4) . ?
C222 H22G 0.9900 . ?
C222 H22H 0.9900 . ?
C223 C224 1.519(4) . ?
C223 H22I 0.9900 . ?
C223 H22J 0.9900 . ?
C224 C225 1.571(6) . ?
C224 H22K 0.9900 . ?
C224 H22L 0.9900 . ?
C225 H22B 0.9800 . ?
C225 H22C 0.9800 . ?
C225 H22D 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 28590008
