#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/01/4020192.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_4020192
loop_
_publ_author_name
'Darren B. Hansen'
'Xiaobo Wan'
'Patrick J. Carroll'
'Madeleine M. Joullié'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3120
_journal_page_last               3126
_journal_paper_doi               10.1021/jo047876z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C19 H29 N O5'
_chemical_formula_weight         351.43
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.661(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2530(14)
_cell_length_b                   6.0225(7)
_cell_length_c                   14.1891(18)
_cell_measurement_temperature    143(1)
_cell_volume                     956.9(2)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.220
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.89239(14) 0.4519(3) 0.82202(12) 0.0227(3) Uani 1 1 d . . .
C2 C 1.01947(15) 0.7589(3) 0.81217(14) 0.0315(4) Uani 1 1 d . . .
H2A H 1.0144 0.8740 0.8595 0.042 Uiso 1 1 calc R . .
H2B H 1.0509 0.8247 0.7574 0.042 Uiso 1 1 calc R . .
C3 C 1.10161(14) 0.5745(3) 0.85195(12) 0.0268(4) Uani 1 1 d . . .
C4 C 1.05088(13) 0.4899(3) 0.94083(13) 0.0294(4) Uani 1 1 d . . .
H4A H 1.0902 0.3526 0.9616 0.039 Uiso 1 1 calc R . .
H4B H 1.0647 0.5983 0.9913 0.039 Uiso 1 1 calc R . .
C5 C 1.08744(14) 0.3848(3) 0.78107(14) 0.0322(4) Uani 1 1 d . . .
H5A H 1.1044 0.4362 0.7190 0.043 Uiso 1 1 calc R . .
H5B H 1.1427 0.2660 0.8005 0.043 Uiso 1 1 calc R . .
C6 C 1.22976(14) 0.6541(4) 0.87287(14) 0.0361(4) Uani 1 1 d . . .
H6A H 1.2790 0.5331 0.8974 0.054 Uiso 1 1 calc R . .
H6B H 1.2327 0.7716 0.9188 0.054 Uiso 1 1 calc R . .
H6C H 1.2585 0.7080 0.8156 0.054 Uiso 1 1 calc R . .
C7 C 0.76393(14) 0.3722(3) 0.79760(12) 0.0245(4) Uani 1 1 d . . .
H7 H 0.7485 0.3834 0.7286 0.033 Uiso 1 1 calc R . .
C8 C 0.67050(14) 0.5206(3) 0.83836(12) 0.0251(4) Uani 1 1 d . . .
H8 H 0.7021 0.6722 0.8439 0.033 Uiso 1 1 calc R . .
C9 C 0.59296(17) 0.5965(4) 0.98353(14) 0.0422(5) Uani 1 1 d . . .
H9A H 0.6342 0.7361 0.9853 0.063 Uiso 1 1 calc R . .
H9B H 0.5900 0.5426 1.0469 0.063 Uiso 1 1 calc R . .
H9C H 0.5132 0.6160 0.9539 0.063 Uiso 1 1 calc R . .
C10 C 0.55407(14) 0.5252(3) 0.77424(12) 0.0241(4) Uani 1 1 d . . .
C11 C 0.48032(14) 0.3410(3) 0.76160(12) 0.0257(4) Uani 1 1 d . . .
H11 H 0.4997 0.2122 0.7959 0.034 Uiso 1 1 calc R . .
C12 C 0.37778(14) 0.3462(3) 0.69845(12) 0.0257(4) Uani 1 1 d . . .
H12 H 0.3288 0.2218 0.6908 0.034 Uiso 1 1 calc R . .
C13 C 0.34860(14) 0.5380(3) 0.64674(12) 0.0249(4) Uani 1 1 d . . .
C14 C 0.42047(15) 0.7235(3) 0.66002(13) 0.0285(4) Uani 1 1 d . . .
H14 H 0.4005 0.8531 0.6265 0.038 Uiso 1 1 calc R . .
C15 C 0.52255(15) 0.7167(3) 0.72346(13) 0.0280(4) Uani 1 1 d . . .
H15 H 0.5705 0.8423 0.7320 0.037 Uiso 1 1 calc R . .
C16 C 0.24108(17) 0.4872(3) 0.48903(13) 0.0347(4) Uani 1 1 d . . .
C17 C 0.11817(19) 0.5583(5) 0.44719(17) 0.0580(7) Uani 1 1 d . . .
H17A H 0.0588 0.4870 0.4808 0.087 Uiso 1 1 calc R . .
H17B H 0.1070 0.5164 0.3816 0.087 Uiso 1 1 calc R . .
H17C H 0.1107 0.7164 0.4526 0.087 Uiso 1 1 calc R . .
C18 C 0.33766(18) 0.6098(4) 0.44270(14) 0.0418(5) Uani 1 1 d . . .
H18A H 0.3281 0.7668 0.4509 0.063 Uiso 1 1 calc R . .
H18B H 0.3314 0.5753 0.3763 0.063 Uiso 1 1 calc R . .
H18C H 0.4147 0.5649 0.4715 0.063 Uiso 1 1 calc R . .
C19 C 0.2574(2) 0.2388(4) 0.48125(17) 0.0552(6) Uani 1 1 d . . .
H19A H 0.3361 0.1988 0.5081 0.083 Uiso 1 1 calc R . .
H19B H 0.2472 0.1959 0.4158 0.083 Uiso 1 1 calc R . .
H19C H 0.1992 0.1641 0.5149 0.083 Uiso 1 1 calc R . .
N1 N 0.74432(12) 0.1400(3) 0.82076(11) 0.0299(3) Uani 1 1 d . . .
O1 O 0.90197(10) 0.6671(2) 0.78535(9) 0.0331(3) Uani 1 1 d . . .
O2 O 0.92354(9) 0.4522(2) 0.91975(8) 0.0298(3) Uani 1 1 d . . .
O3 O 0.96624(10) 0.3051(2) 0.77737(10) 0.0344(3) Uani 1 1 d . . .
O4 O 0.65397(10) 0.4416(2) 0.93123(8) 0.0308(3) Uani 1 1 d . . .
O5 O 0.24180(10) 0.5514(2) 0.58912(8) 0.0315(3) Uani 1 1 d . . .
H1A H 0.7569 0.1240 0.8919 0.045 Uiso 1 1 d . . .
H1B H 0.8093 0.0435 0.8010 0.045 Uiso 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 O2 1.3965(19) . ?
C1 O1 1.404(2) . ?
C1 O3 1.406(2) . ?
C1 C7 1.530(2) . ?
C2 O1 1.4491(19) . ?
C2 C3 1.518(3) . ?
C3 C5 1.520(3) . ?
C3 C6 1.521(2) . ?
C3 C4 1.522(3) . ?
C4 O2 1.4525(18) . ?
C5 O3 1.4418(19) . ?
C7 N1 1.458(2) . ?
C7 C8 1.536(2) . ?
C8 O4 1.430(2) . ?
C8 C10 1.520(2) . ?
C9 O4 1.411(2) . ?
C10 C11 1.387(2) . ?
C10 C15 1.387(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.390(2) . ?
C13 C14 1.382(2) . ?
C13 O5 1.3876(19) . ?
C14 C15 1.388(2) . ?
C16 O5 1.471(2) . ?
C16 C17 1.512(3) . ?
C16 C19 1.513(3) . ?
C16 C18 1.516(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9466068
