#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/11/8101104.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_8101104
loop_
_publ_author_name
'Gream, G. E.'
'Kirkbride, P. K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 2RS-p-methoxyphenyl-8SR-5-phenyl-3,5,7-triazatricyclo
[6.5.1.0^3,7^]tetradeca-9,11,13-triene-4,6-dione, C₂₄H₂₁N₃O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              571
_journal_page_last               572
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C24 H21 N3 O3 '
_chemical_formula_structural     'C24 H21 N3 O3 '
_chemical_formula_sum            'C24 H21 N3 O3'
_chemical_formula_weight         399.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.675(3)
_cell_length_b                   19.863(4)
_cell_length_c                   6.1999(27)
_cell_measurement_temperature    293
_cell_volume                     1930.4(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.374
_cod_original_formula_sum        'C24 H21 N3 O3 '
_cod_database_code               8101104
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2-x,  -y,1/2+z'
'1/2+x,1/2-y,  -z'
'  -x,1/2+y,1/2-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
O4 O 0.0297(3) -0.07337(18) 0.7931(7) 0.0490(11) Uani 1 4 d . . .
O6 O 0.1847(3) -0.00431(19) 0.2118(6) 0.0540(11) Uani 1 4 d . . .
O24 O -0.3183(3) 0.0916(2) 0.7540(9) 0.0710(15) Uani 1 4 d . . .
N3 N 0.0779(3) 0.0278(2) 0.6742(8) 0.0414(12) Uani 1 4 d . . .
N5 N 0.1067(3) -0.0588(2) 0.4772(7) 0.0404(12) Uani 1 4 d . . .
N7 N 0.1155(3) 0.05108(19) 0.4842(7) 0.0346(10) Uani 1 4 d . . .
C1 C 0.0788(3) 0.1409(3) 0.7911(9) 0.0379(13) Uani 1 4 d . . .
C2 C 0.0362(3) 0.0735(2) 0.8265(9) 0.0377(13) Uani 1 4 d . . .
H2 H 0.0500 0.0584 0.9728 0.060(4) Uiso 1 4 calc R . .
C4 C 0.0673(3) -0.0393(3) 0.6679(10) 0.0379(13) Uani 1 4 d . . .
C6 C 0.1413(4) -0.0041(3) 0.3721(9) 0.0389(13) Uani 1 4 d . . .
C8 C 0.1737(4) 0.1105(3) 0.5011(9) 0.0400(13) Uani 1 4 d . . .
H8 H 0.2321 0.0962 0.4681 0.060(4) Uiso 1 4 calc R . .
C9 C 0.1479(4) 0.1629(3) 0.3459(10) 0.0510(16) Uani 1 4 d . . .
H2 H 0.1448 0.1477 0.2041 0.060(4) Uiso 1 4 calc R . .
C10 C 0.1283(4) 0.2270(3) 0.3692(11) 0.0572(17) Uani 1 4 d . . .
H10 H 0.1211 0.2487 0.2377 0.060(4) Uiso 1 4 calc R . .
C11 C 0.1154(4) 0.2713(3) 0.5496(12) 0.0580(18) Uani 1 4 d . . .
H11 H 0.1403 0.3136 0.5357 0.060(4) Uiso 1 4 calc R . .
C12 C 0.0739(4) 0.2612(3) 0.7319(12) 0.0560(18) Uani 1 4 d . . .
H12 H 0.0676 0.2977 0.8244 0.060(4) Uiso 1 4 calc R . .
C13 C 0.0377(4) 0.1983(3) 0.7978(10) 0.0459(14) Uani 1 4 d . . .
H13 H -0.0181 0.1982 0.8482 0.060(4) Uiso 1 4 calc R . .
C14 C 0.1698(3) 0.1334(3) 0.7322(9) 0.0408(14) Uani 1 4 d . . .
H14A H 0.1970 0.1006 0.8252 0.060(4) Uiso 1 4 calc R . .
H14B H 0.1992 0.1761 0.7485 0.060(4) Uiso 1 4 calc R . .
C21 C -0.0583(3) 0.0746(2) 0.8052(9) 0.0332(12) Uani 1 4 d . . .
C22 C -0.0973(4) 0.0968(3) 0.6212(10) 0.0465(15) Uani 1 4 d . . .
H22 H -0.0645 0.1087 0.5023 0.060(4) Uiso 1 4 calc R . .
C23 C -0.1848(4) 0.1016(3) 0.6103(11) 0.0560(17) Uani 1 4 d . . .
H23 H -0.2106 0.1170 0.4844 0.060(4) Uiso 1 4 calc R . .
C24 C -0.2338(3) 0.0841(3) 0.7828(12) 0.0466(16) Uani 1 4 d . . .
C24' C -0.3718(4) 0.0811(4) 0.9329(16) 0.090(3) Uani 1 4 d . . .
H24A H -0.4300 0.0884 0.8913 0.060(4) Uiso 1 4 calc R . .
H24B H -0.3566 0.1119 1.0459 0.060(4) Uiso 1 4 calc R . .
H24C H -0.3652 0.0357 0.9835 0.060(4) Uiso 1 4 calc R . .
C25 C -0.1968(4) 0.0610(3) 0.9641(11) 0.0523(17) Uani 1 4 d . . .
H25 H -0.2299 0.0486 1.0822 0.060(4) Uiso 1 4 calc R . .
C26 C -0.1095(4) 0.0558(3) 0.9724(10) 0.0491(16) Uani 1 4 d . . .
H26 H -0.0843 0.0388 1.0968 0.060(4) Uiso 1 4 calc R . .
C51 C 0.1190(4) -0.1276(2) 0.4207(9) 0.0355(13) Uani 1 4 d . . .
C52 C 0.1530(3) -0.1704(2) 0.5698(9) 0.0407(14) Uani 1 4 d . . .
H52 H 0.1672 -0.1548 0.7066 0.060(4) Uiso 1 4 calc R . .
C53 C 0.1663(4) -0.2362(3) 0.5170(12) 0.0523(17) Uani 1 4 d . . .
H53 H 0.1900 -0.2655 0.6175 0.060(4) Uiso 1 4 calc R . .
C54 C 0.1449(4) -0.2589(3) 0.3181(12) 0.0588(18) Uani 1 4 d . . .
H54 H 0.1533 -0.3039 0.2831 0.060(4) Uiso 1 4 calc R . .
C55 C 0.1110(4) -0.2161(3) 0.1696(11) 0.0587(18) Uani 1 4 d . . .
H55 H 0.0971 -0.2319 0.0328 0.060(4) Uiso 1 4 calc R . .
C56 C 0.0974(4) -0.1497(3) 0.2207(10) 0.0494(15) Uani 1 4 d . . .
H56 H 0.0738 -0.1204 0.1202 0.060(4) Uiso 1 4 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
O4 C4 1.187(6) . ?
O6 C6 1.204(6) . ?
O24 C24 1.344(7) . ?
O24 C24' 1.406(10) . ?
N3 C4 1.343(6) . ?
N3 N7 1.396(6) . ?
N3 C2 1.464(7) . ?
N5 C4 1.389(7) . ?
N5 C6 1.378(6) . ?
N5 C51 1.423(6) . ?
N7 C6 1.360(6) . ?
N7 C8 1.496(6) . ?
C1 C13 1.310(7) . ?
C1 C14 1.480(8) . ?
C1 C2 1.513(7) . ?
C2 C21 1.487(7) . ?
C8 C9 1.474(8) . ?
C8 C14 1.504(8) . ?
C9 C10 1.318(8) . ?
C10 C11 1.438(9) . ?
C11 C12 1.320(9) . ?
C12 C13 1.432(8) . ?
C21 C26 1.363(8) . ?
C21 C22 1.367(8) . ?
C22 C23 1.376(9) . ?
C23 C24 1.363(9) . ?
C24 C25 1.345(9) . ?
C25 C26 1.374(8) . ?
C51 C56 1.358(8) . ?
C51 C52 1.365(7) . ?
C52 C53 1.363(8) . ?
C53 C54 1.355(9) . ?
C54 C55 1.361(9) . ?
C55 C56 1.373(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183602
