#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100551.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_8100551
loop_
_publ_author_name
'Saylik, D.'
'Horvath, M. J.'
'Elmes, P. S.'
'Jackson, W. R.'
'Lovel, C. G.'
'Moody, K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of isopropyl 3-isopropyloxy-5-oxophenyl-delta^2
^-1,2,4-triazoline-1-carboxylate, C₁₅H₁₉N₃O₄
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              91
_journal_page_last               93
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C15 H19 N3 O4 '
_chemical_formula_structural     'C15 H19 N3 O4 '
_chemical_formula_sum            'C15 H19 N3 O4'
_chemical_formula_weight         305.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.92(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.54(1)
_cell_length_b                   9.392(8)
_cell_length_c                   21.39(1)
_cell_measurement_temperature    203
_cell_volume                     3160(4)
_diffrn_ambient_temperature      203
_exptl_crystal_density_diffrn    1.283
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H19 N3 O4 '
_cod_database_code               8100551
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+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
O1a O 0.11000(14) -0.6403(2) 0.31156(11) 0.0459(6) Uani 1 4 d . . .
O1b O -0.11601(16) -0.2263(3) 0.15946(12) 0.0536(7) Uani 1 4 d . . .
O2a O 0.13775(16) -0.3091(3) 0.16142(12) 0.0587(7) Uani 1 4 d . . .
O2b O -0.08512(16) -0.5269(3) 0.33516(12) 0.0592(7) Uani 1 4 d . . .
O3a O -0.00708(15) -0.3885(3) 0.05708(12) 0.0519(7) Uani 1 4 d . . .
O3b O 0.09331(17) -0.1860(3) 0.38389(13) 0.0651(8) Uani 1 4 d . . .
O4a O -0.07861(14) -0.5736(3) 0.08235(11) 0.0503(7) Uani 1 4 d . . .
O4b O 0.06381(15) -0.4020(3) 0.41867(12) 0.0543(7) Uani 1 4 d . . .
N1a N 0.03808(17) -0.4914(3) 0.15833(14) 0.0417(7) Uani 1 4 d . . .
N1b N -0.00599(19) -0.3320(3) 0.31579(14) 0.0461(8) Uani 1 4 d . . .
N2a N 0.02756(17) -0.5966(3) 0.20241(14) 0.0421(7) Uani 1 4 d . . .
N2b N -0.01463(19) -0.2350(3) 0.26338(14) 0.0495(8) Uani 1 4 d . . .
N3a N 0.14308(17) -0.4612(3) 0.24910(14) 0.0397(7) Uani 1 4 d . . .
N3b N -0.12056(18) -0.3944(3) 0.23821(13) 0.0441(7) Uani 1 4 d . . .
C1a C 0.0907(2) -0.5728(4) 0.25427(18) 0.0404(9) Uani 1 4 d . . .
C1b C -0.0821(2) -0.2792(4) 0.21947(18) 0.0445(9) Uani 1 4 d . . .
C2a C 0.1099(2) -0.4058(4) 0.18570(18) 0.0443(9) Uani 1 4 d . . .
C2b C -0.0718(2) -0.4323(4) 0.30188(18) 0.0446(9) Uani 1 4 d . . .
C3a C -0.0168(2) -0.4773(4) 0.09420(18) 0.0422(9) Uani 1 4 d . . .
C3b C 0.0554(2) -0.2966(4) 0.37584(18) 0.0459(9) Uani 1 4 d . . .
C4a C -0.1413(2) -0.5681(4) 0.01555(17) 0.0482(10) Uani 1 4 d . . .
H4a H -0.1143 -0.5247 -0.0158 0.080(2) Uiso 1 4 calc R . .
C4b C 0.1284(3) -0.3793(5) 0.48253(19) 0.0596(11) Uani 1 4 d . . .
H4b H 0.1804 -0.3369 0.4754 0.080(2) Uiso 1 4 calc R . .
C5a C -0.2157(2) -0.4777(4) 0.0183(2) 0.0637(12) Uani 1 4 d . . .
H5a H -0.1962 -0.3801 0.0308 0.096(3) Uiso 1 4 calc R . .
H5b H -0.2400 -0.5172 0.0510 0.096(3) Uiso 1 4 calc R . .
H5c H -0.2590 -0.4770 -0.0249 0.096(3) Uiso 1 4 calc R . .
C5b C 0.0965(4) -0.2830(6) 0.5236(2) 0.1065(19) Uani 1 4 d . . .
H5d H 0.0834 -0.1901 0.5019 0.096(3) Uiso 1 4 calc R . .
H5e H 0.1398 -0.2713 0.5664 0.096(3) Uiso 1 4 calc R . .
H5f H 0.0448 -0.3232 0.5298 0.096(3) Uiso 1 4 calc R . .
C6a C -0.1634(3) -0.7204(4) -0.0029(2) 0.0700(13) Uani 1 4 d . . .
H6a H -0.1122 -0.7719 -0.0036 0.096(3) Uiso 1 4 calc R . .
H6b H -0.2057 -0.7245 -0.0466 0.096(3) Uiso 1 4 calc R . .
H6c H -0.1868 -0.7644 0.0293 0.096(3) Uiso 1 4 calc R . .
C6b C 0.1494(4) -0.5212(6) 0.5128(3) 0.120(2) Uani 1 4 d . . .
H6d H 0.1704 -0.5822 0.4840 0.096(3) Uiso 1 4 calc R . .
H6e H 0.0983 -0.5639 0.5190 0.096(3) Uiso 1 4 calc R . .
H6f H 0.1933 -0.5118 0.5555 0.096(3) Uiso 1 4 calc R . .
C7a C 0.0684(2) -0.7790(4) 0.31204(17) 0.0412(9) Uani 1 4 d . . .
H7a H 0.0070 -0.7726 0.2858 0.080(2) Uiso 1 4 calc R . .
C7b C -0.0743(3) -0.0953(4) 0.14566(18) 0.0540(10) Uani 1 4 d . . .
H7b H -0.0112 -0.1040 0.1651 0.080(2) Uiso 1 4 calc R . .
C8a C 0.0767(2) -0.8056(4) 0.38289(17) 0.0561(11) Uani 1 4 d . . .
H8a H 0.0476 -0.7298 0.3990 0.096(3) Uiso 1 4 calc R . .
H8b H 0.1370 -0.8067 0.4088 0.096(3) Uiso 1 4 calc R . .
H8c H 0.0510 -0.8976 0.3871 0.096(3) Uiso 1 4 calc R . .
C8b C -0.1056(3) 0.0314(4) 0.1746(2) 0.0727(13) Uani 1 4 d . . .
H8d H -0.0888 0.0216 0.2225 0.096(3) Uiso 1 4 calc R . .
H8e H -0.1677 0.0366 0.1570 0.096(3) Uiso 1 4 calc R . .
H8f H -0.0807 0.1185 0.1632 0.096(3) Uiso 1 4 calc R . .
C9a C 0.1118(3) -0.8903(4) 0.2828(2) 0.0630(12) Uani 1 4 d . . .
H9a H 0.1043 -0.8670 0.2367 0.096(3) Uiso 1 4 calc R . .
H9b H 0.0866 -0.9838 0.2854 0.096(3) Uiso 1 4 calc R . .
H9c H 0.1725 -0.8926 0.3073 0.096(3) Uiso 1 4 calc R . .
C9b C -0.0978(3) -0.0877(4) 0.07156(19) 0.0704(13) Uani 1 4 d . . .
H9d H -0.0762 -0.1722 0.0551 0.096(3) Uiso 1 4 calc R . .
H9e H -0.0727 -0.0021 0.0589 0.096(3) Uiso 1 4 calc R . .
H9f H -0.1598 -0.0838 0.0527 0.096(3) Uiso 1 4 calc R . .
C10a C 0.2167(2) -0.4070(4) 0.29872(17) 0.0400(9) Uani 1 4 d . . .
C10b C -0.1995(2) -0.4628(4) 0.20390(17) 0.0442(9) Uani 1 4 d . . .
C11a C 0.2783(2) -0.4998(4) 0.33452(17) 0.0469(9) Uani 1 4 d . . .
H11a H 0.2728 -0.5993 0.3263 0.0642(18) Uiso 1 4 calc R . .
C11b C -0.2007(2) -0.6061(4) 0.19096(19) 0.0574(11) Uani 1 4 d . . .
H11b H -0.1495 -0.6597 0.2029 0.0642(18) Uiso 1 4 calc R . .
C12a C 0.3484(2) -0.4460(5) 0.38265(19) 0.0562(11) Uani 1 4 d . . .
H12a H 0.3911 -0.5088 0.4079 0.0642(18) Uiso 1 4 calc R . .
C12b C -0.2778(3) -0.6711(5) 0.1602(2) 0.0780(14) Uani 1 4 d . . .
H12b H -0.2795 -0.7703 0.1513 0.0642(18) Uiso 1 4 calc R . .
C13a C 0.3563(3) -0.3005(5) 0.39400(19) 0.0605(12) Uani 1 4 d . . .
H13a H 0.4044 -0.2638 0.4269 0.0642(18) Uiso 1 4 calc R . .
C13b C -0.3519(3) -0.5940(7) 0.1422(2) 0.0877(17) Uani 1 4 d . . .
H13b H -0.4046 -0.6395 0.1212 0.0642(18) Uiso 1 4 calc R . .
C14a C 0.2942(3) -0.2087(4) 0.35743(19) 0.0558(11) Uani 1 4 d . . .
H14a H 0.3000 -0.1091 0.3652 0.0642(18) Uiso 1 4 calc R . .
C14b C -0.3494(3) -0.4522(7) 0.1549(2) 0.0834(16) Uani 1 4 d . . .
H14b H -0.4007 -0.3990 0.1419 0.0642(18) Uiso 1 4 calc R . .
C15a C 0.2235(2) -0.2615(4) 0.30961(18) 0.0471(10) Uani 1 4 d . . .
H15a H 0.1805 -0.1989 0.2847 0.0642(18) Uiso 1 4 calc R . .
C15b C -0.2733(3) -0.3828(5) 0.18637(19) 0.0619(11) Uani 1 4 d . . .
H15b H -0.2721 -0.2837 0.1955 0.0642(18) 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
O1A C1A 1.328(4) . ?
O1A C7A 1.474(4) . ?
O1B C1B 1.329(4) . ?
O1B C7B 1.484(4) . ?
O2A C2A 1.206(4) . ?
O2B C2B 1.200(4) . ?
O3A C3A 1.196(4) . ?
O3B C3B 1.198(4) . ?
O4A C3A 1.329(4) . ?
O4A C4A 1.486(4) . ?
O4B C3B 1.327(4) . ?
O4B C4B 1.468(4) . ?
N1A C2A 1.404(4) . ?
N1A C3A 1.399(4) . ?
N1A N2A 1.413(4) . ?
N1B C2B 1.400(5) . ?
N1B C3B 1.410(4) . ?
N1B N2B 1.417(4) . ?
N2A C1A 1.287(4) . ?
N2B C1B 1.286(4) . ?
N3A C1A 1.386(4) . ?
N3A C2A 1.397(4) . ?
N3A C10A 1.440(4) . ?
N3B C1B 1.375(4) . ?
N3B C2B 1.398(4) . ?
N3B C10B 1.437(4) . ?
C4A C6A 1.499(5) . ?
C4A C5A 1.510(5) . ?
C4B C5B 1.467(6) . ?
C4B C6B 1.476(6) . ?
C7A C8A 1.500(5) . ?
C7A C9A 1.508(5) . ?
C7B C8B 1.505(5) . ?
C7B C9B 1.513(5) . ?
C10A C11A 1.380(5) . ?
C10A C15A 1.385(5) . ?
C10B C11B 1.373(5) . ?
C10B C15B 1.382(5) . ?
C11A C12A 1.387(5) . ?
C11B C12B 1.384(5) . ?
C12A C13A 1.387(6) . ?
C12B C13B 1.372(7) . ?
C13A C14A 1.384(5) . ?
C13B C14B 1.357(7) . ?
C14A C15A 1.386(5) . ?
C14B C15B 1.393(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8789888
