#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020281.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_4020281
loop_
_publ_author_name
'Hulluri, Surya Prakash Rao'
'Shanmugam, Sivakumar'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4524
_journal_page_last               4527
_journal_paper_doi               10.1021/jo050308e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C17 H17 N O8'
_chemical_formula_weight         363.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.443(5)
_cell_angle_beta                 93.616(5)
_cell_angle_gamma                112.089(5)
_cell_formula_units_Z            2
_cell_length_a                   9.169(3)
_cell_length_b                   9.702(3)
_cell_length_c                   10.523(4)
_cell_measurement_temperature    293(2)
_cell_volume                     863.4(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.397
_cod_database_code               4020281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O3 O 0.35079(18) 0.16308(17) 0.96163(14) 0.0441(6) Uani 1 1 d . . .
O4 O 0.12424(18) -0.04717(17) 0.90616(15) 0.0444(6) Uani 1 1 d . . .
O5 O 0.1924(2) 0.14668(17) 0.78531(15) 0.0480(7) Uani 1 1 d . . .
O6 O -0.0221(2) -0.37492(19) 0.87563(16) 0.0531(7) Uani 1 1 d . . .
O8 O 0.3866(3) 0.2193(3) 1.2442(2) 0.0795(8) Uani 1 1 d . . .
C3 C 0.2544(3) 0.0663(3) 0.8634(2) 0.0422(8) Uani 1 1 d . . .
C5 C 0.3701(3) 0.3097(3) 1.1539(2) 0.0499(8) Uani 1 1 d . . .
O1 O 0.5994(3) 0.1939(3) 0.7854(2) 0.0828(8) Uani 1 1 d . . .
O7 O 0.1378(3) 0.2339(3) 0.5256(2) 0.0827(8) Uani 1 1 d . . .
C14 C 0.0697(4) 0.0596(3) 0.6874(2) 0.0578(9) Uani 1 1 d . . .
H14A H 0.1067 -0.0049 0.6371 0.069 Uiso 1 1 calc R . .
H14B H -0.0230 -0.0027 0.7270 0.069 Uiso 1 1 calc R . .
N3 N 0.4778(3) 0.1143(3) 0.7261(2) 0.0602(8) Uani 1 1 d . . .
C4 C 0.2720(3) 0.2398(3) 1.0375(2) 0.0524(8) Uani 1 1 d . . .
H4A H 0.2532 0.3149 0.9886 0.063 Uiso 1 1 calc R . .
H4B H 0.1708 0.1688 1.0583 0.063 Uiso 1 1 calc R . .
C2 C 0.3584(3) 0.0004(3) 0.7942(2) 0.0482(8) Uani 1 1 d . . .
H2A H 0.4114 -0.0404 0.8558 0.058 Uiso 1 1 calc R . .
H2B H 0.2923 -0.0803 0.7334 0.058 Uiso 1 1 calc R . .
C10 C 0.1298(3) -0.2931(3) 0.9222(2) 0.0447(8) Uani 1 1 d . . .
C16 C 0.0285(3) 0.1580(3) 0.6050(2) 0.0509(8) Uani 1 1 d . . .
C9 C 0.1553(3) -0.1490(3) 0.9904(2) 0.0489(8) Uani 1 1 d . . .
H9A H 0.0864 -0.1656 1.0593 0.059 Uiso 1 1 calc R . .
H9B H 0.2636 -0.1043 1.0277 0.059 Uiso 1 1 calc R . .
O2 O 0.4466(3) 0.1202(4) 0.6151(2) 0.1275(14) Uani 1 1 d . . .
C12 C 0.1254(4) -0.5002(3) 0.8254(3) 0.0635(9) Uani 1 1 d . . .
H12 H 0.1573 -0.5738 0.7927 0.076 Uiso 1 1 calc R . .
C11 C 0.2213(4) -0.3662(3) 0.8933(3) 0.0588(9) Uani 1 1 d . . .
H11 H 0.3295 -0.3342 0.9144 0.071 Uiso 1 1 calc R . .
C13 C -0.0201(4) -0.5016(3) 0.8169(2) 0.0582(9) Uani 1 1 d . . .
H13 H -0.1082 -0.5783 0.7764 0.070 Uiso 1 1 calc R . .
C6 C 0.4455(4) 0.4527(4) 1.1972(3) 0.0690(10) Uani 1 1 d . . .
H6 H 0.4510 0.5356 1.1535 0.083 Uiso 1 1 calc R . .
C7 C 0.5148(5) 0.4547(6) 1.3207(4) 0.0960(14) Uani 1 1 d . . .
H7 H 0.5757 0.5383 1.3739 0.115 Uiso 1 1 calc R . .
C17 C -0.1013(5) 0.1891(4) 0.5836(3) 0.0886(12) Uani 1 1 d . . .
H17 H -0.1946 0.1533 0.6237 0.106 Uiso 1 1 calc R . .
C19 C 0.0781(8) 0.3122(5) 0.4551(5) 0.1106(16) Uani 1 1 d . . .
H19 H 0.1314 0.3737 0.3938 0.133 Uiso 1 1 calc R . .
C18 C -0.0609(7) 0.2936(4) 0.4810(4) 0.0933(14) Uani 1 1 d . . .
H18 H -0.1254 0.3374 0.4428 0.112 Uiso 1 1 calc R . .
C8 C 0.4761(5) 0.3142(7) 1.3458(3) 0.1040(16) Uani 1 1 d . . .
H8 H 0.5053 0.2830 1.4222 0.125 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
O3 C3 1.382(3) . ?
O3 C4 1.463(3) . ?
O4 C3 1.400(3) . ?
O4 C9 1.448(3) . ?
O5 C3 1.392(3) . ?
O5 C14 1.451(3) . ?
O6 C13 1.359(3) . ?
O6 C10 1.364(3) . ?
O8 C5 1.360(3) . ?
O8 C8 1.379(5) . ?
C3 C2 1.534(4) . ?
C5 C6 1.340(4) . ?
C5 C4 1.450(4) . ?
O1 N3 1.205(3) . ?
O7 C19 1.318(5) . ?
O7 C16 1.360(4) . ?
C14 C16 1.451(4) . ?
N3 O2 1.195(3) . ?
N3 C2 1.479(4) . ?
C10 C11 1.327(4) . ?
C10 C9 1.474(4) . ?
C16 C17 1.341(5) . ?
C12 C13 1.327(4) . ?
C12 C11 1.398(5) . ?
C6 C7 1.406(6) . ?
C7 C8 1.316(6) . ?
C17 C18 1.481(6) . ?
C19 C18 1.267(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9420454
