#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100232.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_4100232
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C23 H35 N O4'
_chemical_formula_weight         389.52
_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                 106.658(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0074(15)
_cell_length_b                   5.5271(6)
_cell_length_c                   17.063(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1175.2(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.101
_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'
_cod_database_code               4100232
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
O1 O 1.0197(3) 0.8830(6) 0.2098(2) 0.0709(10) Uani 1 1 d . . .
O2 O 0.9312(3) 1.1628(7) 0.2624(2) 0.0825(11) Uani 1 1 d . . .
O3 O 0.4502(8) 0.768(3) 0.2921(6) 0.304(9) Uani 1 1 d . . .
O4 O 0.4167(10) 0.9384(17) 0.3809(5) 0.253(5) Uani 1 1 d . . .
N N 0.9183(3) 0.7665(8) 0.2845(2) 0.0649(11) Uani 1 1 d . . .
H0A H 0.9433 0.6263 0.2780 0.078 Uiso 1 1 calc R . .
C1 C 0.3614(4) 1.3667(9) 0.0798(3) 0.0694(14) Uani 1 1 d . . .
H1A H 0.3824 1.4809 0.1213 0.083 Uiso 1 1 calc R . .
C2 C 0.2660(5) 1.3942(10) 0.0219(4) 0.0792(16) Uani 1 1 d . . .
H2A H 0.2223 1.5253 0.0245 0.095 Uiso 1 1 calc R . .
C3 C 0.2335(4) 1.2295(10) -0.0405(3) 0.0747(15) Uani 1 1 d . . .
H3A H 0.1686 1.2492 -0.0808 0.090 Uiso 1 1 calc R . .
C4 C 0.2986(5) 1.0347(11) -0.0423(3) 0.0770(15) Uani 1 1 d . . .
H4A H 0.2777 0.9220 -0.0843 0.092 Uiso 1 1 calc R . .
C5 C 0.3931(4) 1.0058(9) 0.0167(3) 0.0645(14) Uani 1 1 d . . .
H5A H 0.4350 0.8704 0.0154 0.077 Uiso 1 1 calc R . .
C6 C 0.4281(4) 1.1742(9) 0.0786(3) 0.0592(12) Uani 1 1 d . . .
C7 C 0.5362(4) 1.1477(10) 0.1415(3) 0.0716(14) Uani 1 1 d . . .
H7A H 0.5535 1.2997 0.1707 0.086 Uiso 1 1 calc R . .
H7B H 0.5897 1.1205 0.1129 0.086 Uiso 1 1 calc R . .
C8 C 0.5459(3) 0.9458(9) 0.2042(3) 0.0598(13) Uani 1 1 d . . .
H8A H 0.5327 0.7898 0.1758 0.072 Uiso 1 1 calc R . .
C9 C 0.6565(4) 0.9459(10) 0.2627(3) 0.0637(13) Uani 1 1 d . . .
H9A H 0.6770 1.0829 0.2950 0.076 Uiso 1 1 calc R . .
C10 C 0.7266(4) 0.7721(10) 0.2724(3) 0.0578(12) Uani 1 1 d . . .
H10A H 0.7065 0.6320 0.2417 0.069 Uiso 1 1 calc R . .
C11 C 0.8391(3) 0.7835(10) 0.3308(3) 0.0586(12) Uani 1 1 d . . .
H11A H 0.8481 0.9403 0.3587 0.070 Uiso 1 1 calc R . .
C12 C 0.8596(4) 0.5862(11) 0.3950(3) 0.0759(15) Uani 1 1 d . . .
H12A H 0.8454 0.4311 0.3674 0.091 Uiso 1 1 calc R . .
H12B H 0.9351 0.5894 0.4254 0.091 Uiso 1 1 calc R . .
C13 C 0.7948(6) 0.6025(14) 0.4544(4) 0.104(2) Uani 1 1 d . . .
H13A H 0.7188 0.5853 0.4240 0.125 Uiso 1 1 calc R . .
C14 C 0.825(2) 0.400(4) 0.5141(12) 0.402(17) Uani 1 1 d . . .
H14A H 0.7857 0.4152 0.5539 0.603 Uiso 1 1 calc R . .
H14B H 0.9003 0.4068 0.5412 0.603 Uiso 1 1 calc R . .
H14C H 0.8074 0.2490 0.4859 0.603 Uiso 1 1 calc R . .
C15 C 0.805(2) 0.782(3) 0.5016(12) 0.390(15) Uani 1 1 d . . .
H15A H 0.8052 0.9280 0.4715 0.585 Uiso 1 1 calc R . .
H15B H 0.8705 0.7681 0.5448 0.585 Uiso 1 1 calc R . .
H15C H 0.7453 0.7854 0.5246 0.585 Uiso 1 1 calc R . .
C16 C 0.9529(4) 0.9559(10) 0.2526(3) 0.0593(12) Uani 1 1 d . . .
C17 C 1.0808(3) 1.0582(10) 0.1761(3) 0.0608(13) Uani 1 1 d . . .
C18 C 1.0051(5) 1.2136(12) 0.1132(4) 0.0909(18) Uani 1 1 d . . .
H18A H 0.9673 1.3201 0.1398 0.136 Uiso 1 1 calc R . .
H18B H 0.9546 1.1127 0.0750 0.136 Uiso 1 1 calc R . .
H18C H 1.0450 1.3075 0.0846 0.136 Uiso 1 1 calc R . .
C19 C 1.1551(4) 1.1993(13) 0.2437(3) 0.0902(18) Uani 1 1 d . . .
H19A H 1.1141 1.3002 0.2693 0.135 Uiso 1 1 calc R . .
H19B H 1.2008 1.2986 0.2218 0.135 Uiso 1 1 calc R . .
H19C H 1.1982 1.0898 0.2834 0.135 Uiso 1 1 calc R . .
C20 C 1.1409(5) 0.8907(12) 0.1334(4) 0.096(2) Uani 1 1 d . . .
H20A H 1.1903 0.7926 0.1735 0.143 Uiso 1 1 calc R . .
H20B H 1.1798 0.9856 0.1043 0.143 Uiso 1 1 calc R . .
H20C H 1.0906 0.7884 0.0957 0.143 Uiso 1 1 calc R . .
C21 C 0.4619(5) 0.9859(13) 0.2492(4) 0.093(2) Uani 1 1 d . . .
H21A H 0.4837 1.1183 0.2877 0.111 Uiso 1 1 calc R . .
H21B H 0.3937 1.0281 0.2105 0.111 Uiso 1 1 calc R . .
C22 C 0.4468(8) 0.7393(13) 0.3332(12) 0.231(9) Uani 1 1 d . . .
C23 C 0.4325(9) 0.5442(16) 0.4029(5) 0.155(4) Uani 1 1 d . . .
H23A H 0.4475 0.3838 0.3876 0.232 Uiso 1 1 calc R . .
H23B H 0.3602 0.5512 0.4064 0.232 Uiso 1 1 calc R . .
H23C H 0.4814 0.5845 0.4550 0.232 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
O1 C16 1.348(6) . ?
O1 C17 1.471(6) . ?
O2 C16 1.201(6) . ?
O3 C22 0.73(2) . ?
O3 C21 1.438(12) . ?
O4 C22 1.487(17) . ?
N C16 1.317(6) . ?
N C11 1.469(5) . ?
N H0A 0.8600 . ?
C1 C2 1.355(7) . ?
C1 C6 1.377(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.356(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.512(7) . ?
C7 C8 1.526(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.497(6) . ?
C8 C21 1.521(7) . ?
C8 H8A 0.9800 . ?
C9 C10 1.302(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.517(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.514(7) . ?
C11 H11A 0.9800 . ?
C12 C13 1.495(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C15 1.260(16) . ?
C13 C14 1.486(16) . ?
C13 H13A 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C19 1.495(7) . ?
C17 C18 1.500(7) . ?
C17 C20 1.525(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 2.027(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.655(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659891
