#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020316.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_4020316
loop_
_publ_author_name
'Xiaochuan Chen'
'Jinchun Chen'
'Michael De Paolis'
'Jieping Zhu'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4397
_journal_page_last               4408
_journal_paper_doi               10.1021/jo050408k
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H23 N O7'
_chemical_formula_structural     'C18 H23 N O7'
_chemical_formula_sum            'C18 H23 N O7'
_chemical_formula_weight         365.37
_chemical_name_common            Paol02
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.513(6)
_cell_length_b                   12.528(14)
_cell_length_c                   26.192(23)
_cell_measurement_temperature    293(2)
_cell_volume                     1809.0(32)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.342
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4020316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.1113(5) 0.8155(2) 0.90636(9) 0.0564(7) Uani 1 d . .
HN1 H -0.0200 0.7800 0.9302 0.068 Uiso 1 d . .
C2 C 0.3111(5) 0.8544(2) 0.93811(12) 0.0547(8) Uani 1 d . .
H2 H 0.3975(5) 0.7933(2) 0.95278(12) 0.066 Uiso 1 calc R .
C3 C 0.4845(5) 0.9178(2) 0.90455(10) 0.0452(7) Uani 1 d . .
H3 H 0.6347(5) 0.9319(2) 0.92335(10) 0.054 Uiso 1 calc R .
C4 C 0.5428(5) 0.8626(2) 0.85520(10) 0.0418(7) Uani 1 d . .
C5 C 0.7316(5) 0.9003(2) 0.82500(10) 0.0441(7) Uani 1 d . .
C6 C 0.7820(6) 0.8599(2) 0.77639(11) 0.0521(8) Uani 1 d . .
C7 C 0.6329(7) 0.7774(2) 0.76151(11) 0.0579(8) Uani 1 d . .
C8 C 0.4527(6) 0.7366(2) 0.79110(12) 0.0571(8) Uani 1 d . .
C9 C 0.3998(5) 0.7763(2) 0.83855(11) 0.0476(7) Uani 1 d . .
C10 C 0.1919(5) 0.7350(2) 0.87041(12) 0.0544(8) Uani 1 d . .
H10 H 0.0565(5) 0.7220(2) 0.84697(12) 0.065 Uiso 1 calc R .
C11 C 0.2137(7) 0.9224(3) 0.98044(12) 0.0705(10) Uani 1 d . .
H11A H 0.0865(7) 0.8838(3) 0.99811(12) 0.085 Uiso 1 calc R .
H11B H 0.3424(7) 0.9366(3) 1.00477(12) 0.085 Uiso 1 calc R .
O12 O 0.1186(4) 1.0216(2) 0.96225(8) 0.0593(6) Uani 1 d . .
O13 O 0.3700(3) 1.01802(14) 0.89089(6) 0.0467(5) Uani 1 d . .
C14 C 0.2892(5) 1.0812(2) 0.93295(12) 0.0531(8) Uani 1 d . .
C15 C 0.1494(7) 1.1721(2) 0.90963(13) 0.0642(9) Uani 1 d . .
H15A H 0.2537(11) 1.2118(9) 0.8873(6) 0.080 Uiso 1 calc R .
H15B H 0.0906(29) 1.2181(9) 0.93620(13) 0.080 Uiso 1 calc R .
H15C H 0.0147(21) 1.1444(3) 0.8906(6) 0.080 Uiso 1 calc R .
C16 C 0.5003(7) 1.1200(3) 0.96535(14) 0.0786(11) Uani 1 d . .
H16A H 0.6049(22) 1.1640(14) 0.9450(3) 0.098 Uiso 1 calc R .
H16B H 0.5898(23) 1.0598(3) 0.9779(7) 0.098 Uiso 1 calc R .
H16C H 0.4394(7) 1.1608(15) 0.9936(5) 0.098 Uiso 1 calc R .
O17 O 0.8724(4) 0.9836(2) 0.84232(7) 0.0574(5) Uani 1 d . .
HO17 H 1.0125 0.9400 0.8640 0.072 Uiso 1 d . .
C18 C 0.9777(7) 0.9044(3) 0.74287(13) 0.0754(10) Uani 1 d . .
H18A H 1.1299(10) 0.9019(16) 0.7606(3) 0.094 Uiso 1 calc R .
H18B H 0.9399(21) 0.9771(6) 0.7343(7) 0.094 Uiso 1 calc R .
H18C H 0.9885(28) 0.8628(11) 0.7122(4) 0.094 Uiso 1 calc R .
O19 O 0.6391(6) 0.7265(2) 0.71508(8) 0.0887(8) Uani 1 d . .
O20 O 0.3314(5) 0.6569(2) 0.76523(9) 0.0855(8) Uani 1 d . .
C21 C 0.4656(10) 0.6427(3) 0.7196(2) 0.103(2) Uani 1 d . .
H21A H 0.3570(10) 0.6437(3) 0.6905(2) 0.124 Uiso 1 calc R .
H21B H 0.5478(10) 0.5742(3) 0.7203(2) 0.124 Uiso 1 calc R .
C22 C 0.2449(7) 0.6288(2) 0.89735(14) 0.0628(9) Uani 1 d . .
O23 O 0.1694(6) 0.6076(2) 0.93830(13) 0.1159(12) Uani 1 d . .
O24 O 0.3846(5) 0.5664(2) 0.87197(11) 0.0947(9) Uani 1 d . .
C25 C 0.4316(9) 0.4608(3) 0.8925(2) 0.105(2) Uani 1 d . .
H25A H 0.4352(9) 0.4638(3) 0.9295(2) 0.126 Uiso 1 calc R .
H25B H 0.3033(9) 0.4123(3) 0.8823(2) 0.126 Uiso 1 calc R .
C26 C 0.6506(10) 0.4244(4) 0.8744(3) 0.146(2) Uani 1 d . .
H26A H 0.6818(34) 0.3545(13) 0.8879(12) 0.182 Uiso 1 calc R .
H26B H 0.7772(13) 0.4722(17) 0.8850(12) 0.182 Uiso 1 calc R .
H26C H 0.6457(25) 0.4212(29) 0.8378(3) 0.182 Uiso 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 C10 1.450(4) . ?
N1 C2 1.464(4) . ?
C2 C11 1.498(5) . ?
C2 C3 1.522(4) . ?
C3 O13 1.450(3) . ?
C3 C4 1.500(4) . ?
C4 C5 1.390(4) . ?
C4 C9 1.407(4) . ?
C5 O17 1.378(3) . ?
C5 C6 1.398(4) . ?
C6 C7 1.377(4) . ?
C6 C18 1.499(5) . ?
C7 C8 1.360(5) . ?
C7 O19 1.373(4) . ?
C8 C9 1.370(4) . ?
C8 O20 1.380(4) . ?
C9 C10 1.509(4) . ?
C10 C22 1.533(4) . ?
C11 O12 1.430(4) . ?
O12 C14 1.425(4) . ?
O13 C14 1.427(3) . ?
C14 C15 1.505(4) . ?
C14 C16 1.520(4) . ?
O19 C21 1.425(5) . ?
O20 C21 1.417(5) . ?
C22 O23 1.181(4) . ?
C22 O24 1.284(4) . ?
O24 C25 1.451(4) . ?
C25 C26 1.374(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176498
