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#$Date: 2016-03-26 01:31:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100374.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_7100374
loop_
_publ_author_name
'B. Rawlings'
'Caroline D. L. Baker'
'John Fawcett'
'Christopher D. Insley'
'Derek S. Messenger'
C.L.Newland
'Helen L. Overend'
'Anup K. B. Patel'
'Mufakhrul Shah'
'Bhavna Vara'
'Davinder Virdee'
_publ_section_title
;
Triol protection with 6-benzoyl-3,4-dihydro-(2H)-pyran
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b418035f
_journal_year                    2005
_chemical_formula_sum            'C23 H23 N O8'
_chemical_formula_weight         441.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.238(8)
_cell_length_b                   6.778(2)
_cell_length_c                   18.623(10)
_cell_measurement_temperature    140(2)
_cell_volume                     4070(3)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.441
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 0.09269(5) 0.2111(2) 0.11517(9) 0.0239(4) Uani 1 1 d . . .
O2 O 0.14808(5) 0.2822(3) 0.26332(9) 0.0275(4) Uani 1 1 d . . .
O3 O 0.16042(5) 0.1385(2) 0.04893(9) 0.0276(4) Uani 1 1 d . . .
O4 O 0.06388(5) 0.1596(2) 0.21080(9) 0.0246(4) Uani 1 1 d . . .
O5 O 0.13056(5) 0.5550(2) 0.19055(9) 0.0263(4) Uani 1 1 d . . .
O7 O 0.16596(7) -0.1094(3) -0.02551(11) 0.0416(5) Uani 1 1 d . . .
O9 O 0.25652(6) 0.5411(3) -0.20905(11) 0.0418(5) Uani 1 1 d . . .
O15 O 0.25494(7) 0.7688(3) -0.12875(12) 0.0510(6) Uani 1 1 d . . .
N1 N 0.24710(7) 0.6001(4) -0.15467(13) 0.0333(6) Uani 1 1 d . . .
C6 C 0.07811(7) 0.3037(4) 0.17047(13) 0.0222(5) Uani 1 1 d . . .
C8 C 0.19752(8) 0.4013(4) -0.02146(15) 0.0297(6) Uani 1 1 d . . .
H8A H 0.1905 0.4439 0.0201 0.036 Uiso 1 1 calc R . .
C10 C 0.18927(8) 0.2077(4) -0.04715(14) 0.0249(6) Uani 1 1 d . . .
C12 C 0.16197(8) 0.2445(4) 0.19978(14) 0.0271(6) Uani 1 1 d . . .
H12A H 0.1901 0.1896 0.2162 0.033 Uiso 1 1 calc R . .
C16 C 0.17077(8) 0.0621(4) -0.00861(14) 0.0263(6) Uani 1 1 d . . .
C17 C 0.02947(8) 0.0451(4) 0.16317(15) 0.0306(6) Uani 1 1 d . . .
H17A H 0.0209 -0.0477 0.1946 0.037 Uiso 1 1 calc R . .
H17B H 0.0383 -0.0300 0.1270 0.037 Uiso 1 1 calc R . .
C19 C 0.14195(8) 0.0007(4) 0.08718(15) 0.0280(6) Uani 1 1 d . . .
H19A H 0.1615 -0.1047 0.1093 0.034 Uiso 1 1 calc R . .
H19B H 0.1174 -0.0573 0.0505 0.034 Uiso 1 1 calc R . .
C20 C 0.13028(8) 0.1017(4) 0.14874(14) 0.0247(6) Uani 1 1 d . . .
H20A H 0.1248 -0.0006 0.1814 0.030 Uiso 1 1 calc R . .
C11A C 0.10327(5) 0.5121(2) 0.29429(7) 0.0239(6) Uani 1 1 d G . .
C12A C 0.10386(5) 0.40265(17) 0.35777(9) 0.0274(6) Uani 1 1 d G . .
H12B H 0.1117 0.2706 0.3616 0.033 Uiso 1 1 calc R . .
C13A C 0.09275(5) 0.4905(2) 0.41554(7) 0.0303(6) Uani 1 1 d G . .
H13A H 0.0931 0.4173 0.4580 0.036 Uiso 1 1 calc R . .
C14A C 0.08105(6) 0.6879(2) 0.40983(8) 0.0305(6) Uani 1 1 d G . .
H14A H 0.0736 0.7467 0.4485 0.037 Uiso 1 1 calc R . .
C15A C 0.08046(6) 0.79731(17) 0.34635(9) 0.0307(6) Uani 1 1 d G . .
H15A H 0.0726 0.9293 0.3425 0.037 Uiso 1 1 calc R . .
C16A C 0.09157(5) 0.7094(2) 0.28858(7) 0.0273(6) Uani 1 1 d G . .
H16A H 0.0912 0.7826 0.2461 0.033 Uiso 1 1 calc R . .
C22 C 0.22608(8) 0.4649(4) -0.11812(14) 0.0284(6) Uani 1 1 d . . .
C23 C 0.19882(9) 0.1469(4) -0.11083(15) 0.0334(7) Uani 1 1 d . . .
H23A H 0.1926 0.0189 -0.1291 0.040 Uiso 1 1 calc R . .
C24 C -0.00690(8) 0.1735(4) 0.12031(16) 0.0342(7) Uani 1 1 d . . .
H24A H -0.0176 0.2392 0.1561 0.041 Uiso 1 1 calc R . .
H24B H -0.0288 0.0925 0.0867 0.041 Uiso 1 1 calc R . .
C25 C 0.21604(8) 0.5298(4) -0.05743(15) 0.0323(6) Uani 1 1 d . . .
H25A H 0.2216 0.6592 -0.0405 0.039 Uiso 1 1 calc R . .
C26 C 0.00671(8) 0.3270(4) 0.07358(15) 0.0310(6) Uani 1 1 d . . .
H26A H 0.0144 0.2622 0.0339 0.037 Uiso 1 1 calc R . .
H26B H -0.0160 0.4167 0.0495 0.037 Uiso 1 1 calc R . .
C27 C 0.21742(9) 0.2744(4) -0.14689(15) 0.0339(7) Uani 1 1 d . . .
H27A H 0.2240 0.2344 -0.1892 0.041 Uiso 1 1 calc R . .
C28 C 0.04350(8) 0.4415(4) 0.12574(14) 0.0266(6) Uani 1 1 d . . .
H28A H 0.0538 0.5305 0.0955 0.032 Uiso 1 1 calc R . .
H28B H 0.0346 0.5202 0.1609 0.032 Uiso 1 1 calc R . .
C29 C 0.11484(8) 0.4140(4) 0.23109(13) 0.0239(6) Uani 1 1 d . . .
C1A C 0.16021(8) 0.4512(4) 0.16451(15) 0.0300(6) Uani 1 1 d . . .
H1AC H 0.1871 0.5148 0.1826 0.036 Uiso 1 1 calc R . .
H1B H 0.1508 0.4443 0.1093 0.036 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 C6 1.431(3) . ?
O1 C20 1.434(3) . ?
O2 C29 1.412(3) . ?
O2 C12 1.439(3) . ?
O3 C16 1.341(3) . ?
O3 C19 1.443(3) . ?
O4 C6 1.415(3) . ?
O4 C17 1.441(3) . ?
O5 C29 1.431(3) . ?
O5 C1A 1.446(3) . ?
O7 C16 1.201(3) . ?
O9 N1 1.228(3) . ?
O15 N1 1.235(3) . ?
N1 C22 1.466(3) . ?
C6 C28 1.519(3) . ?
C6 C29 1.568(3) . ?
C8 C25 1.376(4) . ?
C8 C10 1.393(4) . ?
C10 C23 1.394(4) . ?
C10 C16 1.482(4) . ?
C12 C20 1.525(3) . ?
C12 C1A 1.540(4) . ?
C17 C24 1.509(4) . ?
C19 C20 1.500(3) . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C11A C29 1.516(3) . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C22 C25 1.360(4) . ?
C22 C27 1.392(4) . ?
C23 C27 1.375(4) . ?
C24 C26 1.526(4) . ?
C26 C28 1.520(4) . ?
