#------------------------------------------------------------------------------
#$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000159
loop_
_publ_author_name
'Ammon, H. L.'
'DeShong, P.'
'Simpson, D.'
_publ_section_title
;Structure of a lactone,
 2,4,6-trideoxy-4,6-dimethyl-2-(oxopropyl)-7-<i>O</i>-(phenylmethyl)-<small>L</small>-<i>glycero</i>-<small>D</small>-<i>manno</i>-heptono-1,5-lactone
 3-(3,5-dinitrobenzoate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2693
_journal_page_last               2695
_journal_paper_doi               10.1107/S010827019100625X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C26 H28 N2 O10'
_chemical_formula_weight         528.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.512(7)
_cell_angle_beta                 83.321(9)
_cell_angle_gamma                88.758(8)
_cell_formula_units_Z            2
_cell_length_a                   9.5240(10)
_cell_length_b                   11.8187(8)
_cell_length_c                   12.6150(10)
_cell_volume                     1293.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.899
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             556
_cod_data_source_file            cr0348.cif
_cod_data_source_block           cr0348a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        1293.0(4)
_cod_database_code               2000159
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
O1 .6900(2) .6886(2) .5824(2) 0
O2 .5936(2) .5177(2) .5889(2) 0
O3 .8606(2) .3674(2) .5529(2) 0
O4 .6352(2) .7545(2) .31450(10) 0
O5 .69210(10) .9432(2) .1756(2) 0
O6 .2470(3) .5538(2) .2020(3) 0
O7 .0535(3) .6548(2) .1815(2) 0
O8 .0931(3) 1.0991(2) .0183(2) 0
O9 .2957(3) 1.1872(2) -.0005(2) 0
O10 .9571(2) .7571(2) .7299(2) 0
N1 .1813(3) .6469(3) .1859(2) 0
N2 .2176(3) 1.0961(2) .0324(2) 0
C1 .6823(3) .5986(3) .5427(2) 0
C2 .7855(3) .6129(2) .4378(2) 0
C3 .7790(3) .7448(2) .3496(3) 0
C4 .8076(3) .8395(2) .4001(2) 0
C5 .8076(3) .7773(3) .5311(2) 0
C6 .7583(4) .5159(3) .3924(3) 0
C7 .7853(3) .3867(3) .4762(3) 0
C8 .7164(7) .2834(4) .4596(5) 0
C9 .6096(3) .8568(3) .2252(2) 0
C10 .4655(3) .8565(2) .1896(2) 0
C11 .3908(3) .7496(3) .2092(3) 0
C12 .2605(3) .7598(3) .1684(2) 0
C13 .2006(3) .8710(3) .1119(2) 1
C14 .2773(3) .9748(2) .0942(2) 0
C15 .4085(3) .9705(3) .1300(2) 0
C16 .9463(4) .9116(4) .3414(3) 0
C17 .7922(4) .8632(3) .5952(3) 0
C18 .6510(5) .9265(5) .5865(5) 0
C19 .8154(4) .7947(4) .7208(3) 0
C20 .9765(5) .6780(5) .8479(3) 0
C21 1.1311(4) .6581(3) .8566(3) 0
C22 1.1864(5) .5448(4) .8737(3) 0
C23 1.3264(6) .5225(5) .8829(4) 0
C24 1.4137(6) .6149(6) .8742(4) 0
C25 1.3614(6) .7278(5) .8586(5) 0
C26 1.2209(5) .7496(4) .8505(4) 0
H2 .884(3) .603(2) .462(2) 0
H3 .845(3) .756(2) .282(2) 0
H4 .734(2) .898(2) .382(2) 0
H5 .894(2) .734(2) .548(2) 0
H6A .824(3) .532(3) .318(3) 0
H6B .662(3) .519(2) .376(2) 0
H8A .734(6) .296(5) .383(5) 0
H8B .746(5) .213(5) .515(4) 0
H8C .624(6) .290(5) .465(5) 0
H11 .425(3) .677(2) .245(2) 0
H15 .462(3) 1.041(2) .116(2) 0
H16A .952(4) .975(4) .368(3) 0
H16B 1.033(4) .855(3) .359(3) 0
H16C .946(3) .948(3) .254(3) 0
H17 .867(3) .922(3) .558(2) 0
H18A .576(4) .865(3) .624(3) 0
H18B .648(4) .980(3) .628(3) 0
H18C .646(4) .976(4) .507(4) 0
H19A .742(3) .722(3) .760(2) 0
H19B .795(3) .853(3) .762(3) 0
H20A .920(5) .596(4) .872(4) 0
H20B .947(4) .735(4) .888(4) 0
H22 1.127(4) .485(3) .880(3) 0
H23 1.369(5) .446(5) .891(4) 0
H24 1.504(4) .601(4) .876(4) 0
H25 1.418(5) .789(4) .857(4) 0
H26 1.188(4) .827(4) .839(3) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.351(3)
O1 C5 1.454(3)
O2 C1 1.202(3)
O3 C7 1.217(3)
O4 C3 1.476(3)
O4 C9 1.326(3)
O5 C9 1.209(3)
O6 N1 1.211(3)
O7 N1 1.224(3)
O8 N2 1.218(3)
O9 N2 1.222(3)
O10 C19 1.415(4)
O10 C20 1.440(4)
N1 C12 1.472(4)
N2 C14 1.470(4)
C1 C2 1.508(4)
C2 C3 1.517(4)
C2 C6 1.509(4)
C3 C4 1.534(4)
C4 C5 1.517(4)
C4 C16 1.529(4)
C5 C17 1.524(4)
C6 C7 1.508(4)
C7 C8 1.494(5)
C9 C10 1.493(4)
C10 C11 1.383(4)
C10 C15 1.389(4)
C11 C12 1.383(4)
C12 C13 1.370(4)
C13 C14 1.368(4)
C14 C15 1.371(4)
C17 C18 1.518(5)
C17 C19 1.506(5)
C20 C21 1.496(5)
C21 C22 1.371(5)
C21 C26 1.366(5)
C22 C23 1.366(6)
C23 C24 1.349(6)
C24 C25 1.361(7)
C25 C26 1.365(6)