#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051492.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_7051492
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1261
_journal_page_last               1267
_journal_paper_doi               10.1039/a906111h
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C24 H24 N4 O8'
_chemical_formula_sum            'C24 H24 N4 O8'
_chemical_formula_weight         496.47
_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                90.00
_cell_angle_beta                 98.450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.411(2)
_cell_length_b                   13.828(3)
_cell_length_c                   15.143(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2363.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.395
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O11 O -0.03416(15) 0.31738(15) -0.14246(11) 0.0753(6) Uani 1 1 d . . .
O21 O 0.16614(14) 0.32529(15) -0.35044(13) 0.0794(6) Uani 1 1 d . . .
O31 O -0.29832(14) 0.34570(14) -0.11893(10) 0.0665(5) Uani 1 1 d . . .
O41 O -0.49255(14) 0.36067(15) -0.12453(11) 0.0695(6) Uani 1 1 d . . .
N11 N -0.20979(16) 0.32903(14) -0.27120(13) 0.0472(5) Uani 1 1 d . . .
N21 N -0.12740(15) 0.33223(13) -0.32364(12) 0.0465(5) Uani 1 1 d . . .
C11 C -0.01428(19) 0.33204(16) -0.29227(15) 0.0454(5) Uani 1 1 d . . .
C21 C 0.0343(2) 0.32682(17) -0.19685(16) 0.0519(6) Uani 1 1 d . . .
C31 C 0.0601(2) 0.33611(19) -0.36505(16) 0.0567(6) Uani 1 1 d . . .
C41 C 0.1644(3) 0.3347(3) -0.1642(2) 0.0730(9) Uani 1 1 d . . .
C51 C -0.0006(3) 0.3523(4) -0.4578(2) 0.0869(12) Uani 1 1 d . . .
C61 C -0.32828(18) 0.32602(16) -0.31122(14) 0.0432(5) Uani 1 1 d . . .
C71 C -0.3566(2) 0.3153(2) -0.40329(16) 0.0558(7) Uani 1 1 d . . .
C81 C -0.4724(2) 0.3114(2) -0.44261(17) 0.0637(8) Uani 1 1 d . . .
C91 C -0.5634(2) 0.3184(2) -0.39296(18) 0.0621(7) Uani 1 1 d . . .
C101 C -0.5373(2) 0.32884(19) -0.30218(17) 0.0547(7) Uani 1 1 d . . .
C111 C -0.42036(19) 0.33364(16) -0.25927(14) 0.0442(5) Uani 1 1 d . . .
C121 C -0.39825(19) 0.34620(18) -0.16250(15) 0.0484(6) Uani 1 1 d . . .
O12 O -0.69552(15) 0.40885(16) 0.06814(12) 0.0779(6) Uani 1 1 d . . .
O22 O -0.90348(16) 0.42637(19) 0.27060(16) 0.1080(8) Uani 1 1 d . . .
O32 O -0.43495(13) 0.38925(14) 0.04897(10) 0.0645(5) Uani 1 1 d . . .
O42 O -0.24014(14) 0.38323(15) 0.05438(11) 0.0680(6) Uani 1 1 d . . .
N12 N -0.52379(15) 0.41597(14) 0.19976(13) 0.0452(5) Uani 1 1 d . . .
N22 N -0.60652(15) 0.41951(13) 0.25113(12) 0.0466(5) Uani 1 1 d . . .
C12 C -0.71995(19) 0.42194(17) 0.21697(16) 0.0492(6) Uani 1 1 d . . .
C22 C -0.7650(2) 0.42242(19) 0.12096(17) 0.0583(7) Uani 1 1 d . . .
C32 C -0.7973(2) 0.4223(2) 0.28847(19) 0.0635(7) Uani 1 1 d . . .
C42 C -0.8922(3) 0.4421(3) 0.0855(3) 0.0841(11) Uani 1 1 d . . .
C52 C -0.7404(3) 0.4178(4) 0.3830(2) 0.0856(11) Uani 1 1 d . . .
C62 C -0.40489(17) 0.41804(16) 0.24031(14) 0.0426(5) Uani 1 1 d . . .
C72 C -0.3775(2) 0.4317(2) 0.33196(16) 0.0554(7) Uani 1 1 d . . .
C82 C -0.2623(2) 0.4320(2) 0.37236(17) 0.0635(7) Uani 1 1 d . . .
C92 C -0.1713(2) 0.4188(2) 0.32319(18) 0.0617(7) Uani 1 1 d . . .
C102 C -0.19656(19) 0.40698(19) 0.23294(16) 0.0533(6) Uani 1 1 d . . .
C112 C -0.31330(18) 0.40649(17) 0.18896(14) 0.0440(5) Uani 1 1 d . . .
C122 C -0.33564(19) 0.39276(18) 0.09218(15) 0.0501(6) Uani 1 1 d . . .
H11 H -0.191(2) 0.3287(18) -0.2124(18) 0.070(8) Uiso 1 1 d . . .
H41 H -0.464(3) 0.373(2) -0.059(2) 0.105(11) Uiso 1 1 d . . .
H71 H -0.2935(19) 0.3106(15) -0.4363(14) 0.050(6) Uiso 1 1 d . . .
H81 H -0.486(2) 0.3014(17) -0.5061(17) 0.063(7) Uiso 1 1 d . . .
H91 H -0.643(2) 0.3131(18) -0.4181(17) 0.073(8) Uiso 1 1 d . . .
H101 H -0.596(2) 0.3330(16) -0.2669(15) 0.055(7) Uiso 1 1 d . . .
H411 H 0.176(3) 0.336(2) -0.097(2) 0.105(11) Uiso 1 1 d . . .
H421 H 0.201(2) 0.384(2) -0.1871(18) 0.070(9) Uiso 1 1 d . . .
H431 H 0.211(3) 0.281(2) -0.191(2) 0.104(11) Uiso 1 1 d . . .
H511 H 0.048(3) 0.355(2) -0.496(2) 0.092(10) Uiso 1 1 d . . .
H521 H -0.060(3) 0.302(2) -0.473(2) 0.106(13) Uiso 1 1 d . . .
H531 H -0.044(4) 0.413(3) -0.455(3) 0.168(19) Uiso 1 1 d . . .
H12 H -0.5402(19) 0.4082(16) 0.1392(16) 0.053(7) Uiso 1 1 d . . .
H42 H -0.262(2) 0.368(2) -0.007(2) 0.088(9) Uiso 1 1 d . . .
H72 H -0.438(2) 0.4410(16) 0.3615(14) 0.050(6) Uiso 1 1 d . . .
H82 H -0.245(2) 0.4447(16) 0.4377(17) 0.063(7) Uiso 1 1 d . . .
H92 H -0.092(2) 0.4168(19) 0.3494(17) 0.081(9) Uiso 1 1 d . . .
H102 H -0.1393(19) 0.3982(15) 0.1973(14) 0.045(6) Uiso 1 1 d . . .
H412 H -0.901(3) 0.443(3) 0.021(3) 0.150(17) Uiso 1 1 d . . .
H422 H -0.915(2) 0.503(2) 0.1096(19) 0.086(10) Uiso 1 1 d . . .
H432 H -0.944(4) 0.398(3) 0.117(3) 0.162(19) Uiso 1 1 d . . .
H512 H -0.681(3) 0.462(3) 0.399(2) 0.116(14) Uiso 1 1 d . . .
H522 H -0.696(4) 0.358(3) 0.398(3) 0.146(18) Uiso 1 1 d . . .
H532 H -0.802(3) 0.426(2) 0.418(2) 0.114(12) Uiso 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
O11 C21 1.223(3) . ?
O21 C31 1.207(3) . ?
O31 C121 1.231(2) . ?
O41 C121 1.308(3) . ?
O41 H41 1.02(3) . ?
N11 N21 1.318(2) . ?
N11 C61 1.399(3) . ?
N11 H11 0.88(3) . ?
N21 C11 1.308(3) . ?
C11 C21 1.471(3) . ?
C11 C31 1.488(3) . ?
C21 C41 1.498(4) . ?
C31 C51 1.489(4) . ?
C41 H411 1.01(3) . ?
C41 H421 0.90(3) . ?
C41 H431 1.04(3) . ?
C51 H511 0.86(3) . ?
C51 H521 0.98(3) . ?
C51 H531 0.98(4) . ?
C61 C71 1.392(3) . ?
C61 C111 1.406(3) . ?
C71 C81 1.368(3) . ?
C71 H71 0.94(2) . ?
C81 C91 1.372(3) . ?
C81 H81 0.96(2) . ?
C91 C101 1.371(4) . ?
C91 H91 0.94(2) . ?
C101 C111 1.398(3) . ?
C101 H101 0.92(2) . ?
C111 C121 1.460(3) . ?
O12 C22 1.221(3) . ?
O22 C32 1.203(3) . ?
O32 C122 1.223(3) . ?
O42 C122 1.310(2) . ?
O42 H42 0.95(3) . ?
N12 N22 1.309(2) . ?
N12 C62 1.405(3) . ?
N12 H12 0.92(2) . ?
N22 C12 1.322(3) . ?
C12 C22 1.469(3) . ?
C12 C32 1.494(3) . ?
C22 C42 1.497(4) . ?
C32 C52 1.484(5) . ?
C42 H412 0.96(4) . ?
C42 H422 0.97(3) . ?
C42 H432 1.01(4) . ?
C52 H512 0.91(4) . ?
C52 H522 0.98(4) . ?
C52 H532 0.95(3) . ?
C62 C72 1.390(3) . ?
C62 C112 1.401(3) . ?
C72 C82 1.366(3) . ?
C72 H72 0.88(2) . ?
C82 C92 1.377(3) . ?
C82 H82 1.00(2) . ?
C92 C102 1.365(3) . ?
C92 H92 0.93(3) . ?
C102 C112 1.399(3) . ?
C102 H102 0.91(2) . ?
C112 C122 1.463(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 5631743
