#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020314.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_4020314
loop_
_publ_author_name
'Sergiu Coseri'
'G. David Mendenhall'
'K. U. Ingold'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4629
_journal_page_last               4636
_journal_paper_doi               10.1021/jo0504060
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C24 H22 N2 O6'
_chemical_formula_weight         434.44
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7023(4)
_cell_length_b                   5.7153(2)
_cell_length_c                   17.0466(6)
_cell_measurement_temperature    125(2)
_cell_volume                     1016.04(6)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.420
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4020314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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 0.27414(10) -0.01932(19) 0.17934(6) 0.0299(2) Uani 1 1 d . . .
O2 O 0.05357(9) 0.09642(18) 0.37702(6) 0.02610(19) Uani 1 1 d . . .
O3 O 0.26579(8) 0.25705(15) 0.31405(6) 0.02187(18) Uani 1 1 d . . .
O4 O 0.24113(9) 0.66120(15) 0.42430(6) 0.02536(19) Uani 1 1 d . . .
O5 O 0.29468(10) 0.02127(18) 0.59033(6) 0.0308(2) Uani 1 1 d . . .
O6 O 0.41161(8) 0.29655(16) 0.48666(5) 0.02282(18) Uani 1 1 d . . .
N1 N 0.19146(10) 0.06164(19) 0.29016(6) 0.0214(2) Uani 1 1 d . . .
N2 N 0.29059(10) 0.32537(19) 0.49997(7) 0.0218(2) Uani 1 1 d . . .
C1 C 0.19863(12) -0.0600(2) 0.22043(8) 0.0221(2) Uani 1 1 d . . .
C2 C 0.09652(11) -0.2406(2) 0.21220(7) 0.0215(2) Uani 1 1 d . . .
C3 C 0.06848(12) -0.4231(2) 0.15813(8) 0.0250(3) Uani 1 1 d . . .
H3 H 0.1162 -0.4480 0.1182 0.030 Uiso 1 1 calc R . .
C4 C -0.03304(13) -0.5698(2) 0.16462(8) 0.0275(3) Uani 1 1 d . . .
H4 H -0.0550 -0.6976 0.1285 0.033 Uiso 1 1 calc R . .
C5 C -0.10236(13) -0.5314(3) 0.22328(9) 0.0292(3) Uani 1 1 d . . .
H5 H -0.1716 -0.6327 0.2262 0.035 Uiso 1 1 calc R . .
C6 C -0.07224(13) -0.3466(3) 0.27802(8) 0.0273(3) Uani 1 1 d . . .
H6 H -0.1196 -0.3207 0.3181 0.033 Uiso 1 1 calc R . .
C7 C 0.02834(12) -0.2037(2) 0.27173(7) 0.0217(2) Uani 1 1 d . . .
C8 C 0.08597(12) -0.0003(2) 0.32227(8) 0.0212(2) Uani 1 1 d . . .
C9 C 0.40004(11) 0.1860(2) 0.34575(7) 0.0196(2) Uani 1 1 d . . .
H9 H 0.4194 0.0529 0.3123 0.024 Uiso 1 1 calc R . .
C10 C 0.48154(13) 0.3953(2) 0.33214(8) 0.0248(2) Uani 1 1 d . . .
H10B H 0.5171 0.4718 0.3845 0.030 Uiso 1 1 calc R . .
H10A H 0.4261 0.5103 0.2972 0.030 Uiso 1 1 calc R . .
C11 C 0.59328(14) 0.3259(3) 0.29277(10) 0.0328(3) Uani 1 1 d . . .
H11B H 0.5580 0.3060 0.2343 0.039 Uiso 1 1 calc R . .
H11A H 0.6544 0.4583 0.2994 0.039 Uiso 1 1 calc R . .
C12 C 0.66851(14) 0.1052(3) 0.32403(9) 0.0304(3) Uani 1 1 d . . .
H12B H 0.6075 -0.0272 0.3178 0.036 Uiso 1 1 calc R . .
H12A H 0.7291 0.0728 0.2892 0.036 Uiso 1 1 calc R . .
C13 C 0.74426(14) 0.1094(3) 0.41111(9) 0.0339(3) Uani 1 1 d . . .
H13B H 0.8081 0.2372 0.4167 0.041 Uiso 1 1 calc R . .
H13A H 0.7924 -0.0394 0.4220 0.041 Uiso 1 1 calc R . .
C14 C 0.66818(13) 0.1420(3) 0.47616(9) 0.0285(3) Uani 1 1 d . . .
H14B H 0.6410 0.3077 0.4758 0.034 Uiso 1 1 calc R . .
H14A H 0.7259 0.1108 0.5292 0.034 Uiso 1 1 calc R . .
C15 C 0.54787(13) -0.0148(2) 0.46760(8) 0.0253(3) Uani 1 1 d . . .
H15B H 0.5577 -0.1503 0.4333 0.030 Uiso 1 1 calc R . .
H15A H 0.5456 -0.0765 0.5215 0.030 Uiso 1 1 calc R . .
C16 C 0.41854(11) 0.1010(2) 0.43214(7) 0.0200(2) Uani 1 1 d . . .
H16 H 0.3487 -0.0127 0.4350 0.024 Uiso 1 1 calc R . .
C17 C 0.21696(12) 0.5226(2) 0.47148(8) 0.0207(2) Uani 1 1 d . . .
C18 C 0.10922(12) 0.5131(2) 0.51377(7) 0.0210(2) Uani 1 1 d . . .
C19 C 0.00992(12) 0.6689(2) 0.51029(8) 0.0253(3) Uani 1 1 d . . .
H19 H 0.0012 0.8045 0.4773 0.030 Uiso 1 1 calc R . .
C20 C -0.07770(13) 0.6173(3) 0.55798(8) 0.0281(3) Uani 1 1 d . . .
H20 H -0.1473 0.7207 0.5576 0.034 Uiso 1 1 calc R . .
C21 C -0.06450(13) 0.4180(3) 0.60567(8) 0.0280(3) Uani 1 1 d . . .
H21 H -0.1258 0.3868 0.6369 0.034 Uiso 1 1 calc R . .
C22 C 0.03688(13) 0.2624(3) 0.60873(8) 0.0259(3) Uani 1 1 d . . .
H22 H 0.0456 0.1255 0.6411 0.031 Uiso 1 1 calc R . .
C23 C 0.12395(12) 0.3157(2) 0.56278(7) 0.0217(2) Uani 1 1 d . . .
C24 C 0.24440(12) 0.1926(2) 0.55648(8) 0.0224(2) Uani 1 1 d . . .
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 C1 1.2051(16) . ?
O2 C8 1.2008(16) . ?
O3 N1 1.3786(13) . ?
O3 C9 1.4740(14) . ?
O4 C17 1.1979(16) . ?
O5 C24 1.2009(16) . ?
O6 N2 1.3742(13) . ?
O6 C16 1.4662(14) . ?
N1 C1 1.3940(16) . ?
N1 C8 1.4060(15) . ?
N2 C17 1.3982(16) . ?
N2 C24 1.4007(16) . ?
C1 C2 1.4866(18) . ?
C2 C3 1.3797(19) . ?
C2 C7 1.3927(17) . ?
C3 C4 1.3963(19) . ?
C4 C5 1.390(2) . ?
C5 C6 1.398(2) . ?
C6 C7 1.3743(18) . ?
C7 C8 1.4953(18) . ?
C9 C16 1.5208(16) . ?
C9 C10 1.5285(17) . ?
C10 C11 1.5487(19) . ?
C11 C12 1.526(2) . ?
C12 C13 1.523(2) . ?
C13 C14 1.527(2) . ?
C14 C15 1.549(2) . ?
C15 C16 1.5308(17) . ?
C17 C18 1.4919(17) . ?
C18 C19 1.3776(18) . ?
C18 C23 1.3913(18) . ?
C19 C20 1.4034(18) . ?
C20 C21 1.388(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.3794(18) . ?
C23 C24 1.4935(17) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9353112
