#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/12/4101210.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_4101210
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057012a
_journal_year                    2006
_chemical_formula_sum            'C18 H33 N O4'
_chemical_formula_weight         327.45
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.290(2)
_cell_length_b                   10.290(2)
_cell_length_c                   32.797(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3007.4(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.085
_cod_database_code               4101210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'y, -x+y, z+5/6'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
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 0.5037(6) 0.1941(6) 0.09853(15) 0.0641(14) Uani 1 1 d . . .
C2 C 0.3357(7) 0.1409(7) 0.0930(2) 0.1033(19) Uani 1 1 d . . .
H2B H 0.2965 0.1661 0.1168 0.124 Uiso 1 1 calc R . .
H2A H 0.3201 0.1874 0.0692 0.124 Uiso 1 1 calc R . .
C3 C 0.2614(8) -0.0231(10) 0.0878(3) 0.175(4) Uani 1 1 d . . .
H3B H 0.1906 -0.0536 0.0653 0.211 Uiso 1 1 calc R . .
H3A H 0.2062 -0.0724 0.1123 0.211 Uiso 1 1 calc R . .
C4 C 0.3741(7) -0.0696(7) 0.07926(19) 0.111(2) Uani 1 1 d . . .
H4B H 0.3529 -0.1224 0.0535 0.133 Uiso 1 1 calc R . .
H4A H 0.3733 -0.1351 0.1007 0.133 Uiso 1 1 calc R . .
C5 C 0.5268(6) 0.0762(6) 0.07770(16) 0.0661(14) Uani 1 1 d . . .
H5A H 0.6024 0.0631 0.0924 0.079 Uiso 1 1 calc R . .
C6 C 0.5846(6) 0.1399(7) 0.03514(16) 0.0780(18) Uani 1 1 d . . .
H6A H 0.6493 0.1029 0.0246 0.094 Uiso 1 1 calc R . .
C7 C 0.6744(6) 0.3085(6) 0.04144(13) 0.0614(14) Uani 1 1 d . . .
H7A H 0.6618 0.3572 0.0173 0.074 Uiso 1 1 calc R . .
C8 C 0.6014(6) 0.4618(6) 0.08353(17) 0.0661(15) Uani 1 1 d . . .
C9 C 0.7161(8) 0.7195(7) 0.0600(2) 0.097(2) Uani 1 1 d . . .
C10 C 0.7719(9) 0.7865(7) 0.1004(2) 0.177(3) Uani 1 1 d . . .
H10C H 0.8668 0.7929 0.1055 0.212 Uiso 1 1 calc R . .
H10B H 0.7012 0.7251 0.1210 0.212 Uiso 1 1 calc R . .
H10A H 0.7840 0.8853 0.1012 0.212 Uiso 1 1 calc R . .
C11 C 0.5730(8) 0.7157(7) 0.0481(3) 0.157(3) Uani 1 1 d . . .
H11C H 0.5473 0.6801 0.0206 0.189 Uiso 1 1 calc R . .
H11B H 0.5867 0.8149 0.0500 0.189 Uiso 1 1 calc R . .
H11A H 0.4936 0.6497 0.0661 0.189 Uiso 1 1 calc R . .
C12 C 0.8319(8) 0.8019(6) 0.0277(2) 0.145(3) Uani 1 1 d . . .
H12C H 0.7908 0.7604 0.0015 0.174 Uiso 1 1 calc R . .
H12B H 0.9183 0.7917 0.0328 0.174 Uiso 1 1 calc R . .
H12A H 0.8607 0.9061 0.0282 0.174 Uiso 1 1 calc R . .
C13 C 0.5493(6) 0.2114(5) 0.14336(13) 0.0893(18) Uani 1 1 d . . .
H13C H 0.6545 0.2451 0.1454 0.107 Uiso 1 1 calc R . .
H13B H 0.4930 0.1165 0.1569 0.107 Uiso 1 1 calc R . .
H13A H 0.5291 0.2836 0.1560 0.107 Uiso 1 1 calc R . .
C14 C 0.8424(6) 0.3719(6) 0.04835(16) 0.0826(17) Uani 1 1 d . . .
H14B H 0.8877 0.3562 0.0243 0.099 Uiso 1 1 calc R . .
H14A H 0.8912 0.4788 0.0537 0.099 Uiso 1 1 calc R . .
C15 C 1.0080(7) 0.3501(6) 0.09555(17) 0.0734(16) Uani 1 1 d . . .
C16 C 1.0969(7) 0.3280(9) 0.0634(2) 0.190(4) Uani 1 1 d . . .
H16C H 1.0494 0.2235 0.0564 0.228 Uiso 1 1 calc R . .
H16B H 1.1963 0.3610 0.0733 0.228 Uiso 1 1 calc R . .
H16A H 1.1022 0.3851 0.0397 0.228 Uiso 1 1 calc R . .
C17 C 1.0852(8) 0.5135(7) 0.1061(2) 0.208(5) Uani 1 1 d . . .
H17C H 1.0303 0.5296 0.1273 0.249 Uiso 1 1 calc R . .
H17B H 1.0896 0.5704 0.0824 0.249 Uiso 1 1 calc R . .
H17A H 1.1852 0.5454 0.1155 0.249 Uiso 1 1 calc R . .
C18 C 0.9953(6) 0.2575(7) 0.13192(16) 0.126(2) Uani 1 1 d . . .
H18C H 0.9439 0.2772 0.1534 0.152 Uiso 1 1 calc R . .
H18B H 1.0938 0.2827 0.1410 0.152 Uiso 1 1 calc R . .
H18A H 0.9399 0.1531 0.1248 0.152 Uiso 1 1 calc R . .
N1 N 0.5973(4) 0.3321(5) 0.07558(11) 0.0559(11) Uiso 1 1 d . . .
O1 O 0.6929(4) 0.5696(5) 0.05738(10) 0.0851(12) Uani 1 1 d . . .
O2 O 0.5258(5) 0.4780(4) 0.10941(11) 0.1036(15) Uani 1 1 d . . .
O3 O 0.8598(4) 0.2972(4) 0.08198(10) 0.0759(11) Uani 1 1 d . . .
O4 O 0.4649(4) 0.1038(4) 0.00791(11) 0.1226(16) Uani 1 1 d . . .
H4O H 0.4681 0.0528 -0.0108 0.147 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
C1 N1 1.464(5) . ?
C1 C5 1.511(5) . ?
C1 C13 1.527(5) . ?
C1 C2 1.541(7) . ?
C2 C3 1.474(8) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C3 C4 1.485(7) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C4 C5 1.538(6) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C5 C6 1.530(6) . ?
C5 H5A 0.9800 . ?
C6 O4 1.412(5) . ?
C6 C7 1.518(6) . ?
C6 H6A 0.9800 . ?
C7 N1 1.461(5) . ?
C7 C14 1.529(5) . ?
C7 H7A 0.9800 . ?
C8 O2 1.218(6) . ?
C8 N1 1.340(5) . ?
C8 O1 1.345(5) . ?
C9 O1 1.440(6) . ?
C9 C10 1.472(7) . ?
C9 C12 1.501(7) . ?
C9 C11 1.506(7) . ?
C10 H10C 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10A 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11A 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12A 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13A 0.9600 . ?
C14 O3 1.406(5) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C15 O3 1.411(5) . ?
C15 C16 1.486(7) . ?
C15 C18 1.491(6) . ?
C15 C17 1.498(7) . ?
C16 H16C 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16A 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17A 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18A 0.9600 . ?
O4 H4O 0.8200 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659999
