#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051488.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_7051488
_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         'C11 H11 N3 O'
_chemical_formula_sum            'C11 H11 N3 O'
_chemical_formula_weight         201.23
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.565(2)
_cell_length_b                   14.423(2)
_cell_length_c                   19.793(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2159.6(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.238
_cod_database_code               7051488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'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 0.2974(3) -0.16235(12) 0.02368(9) 0.0748(6) Uani 1 1 d . . .
N3 N 0.0461(4) 0.05033(18) -0.12809(12) 0.0862(8) Uani 1 1 d . . .
N1 N 0.3487(3) 0.00352(15) 0.07074(10) 0.0520(5) Uani 1 1 d . . .
N2 N 0.2706(3) 0.03518(15) 0.01695(10) 0.0547(6) Uani 1 1 d . . .
C1 C 0.2193(3) -0.12596(18) -0.02388(13) 0.0586(7) Uani 1 1 d . . .
C2 C 0.2099(3) -0.02550(18) -0.02801(11) 0.0516(6) Uani 1 1 d . . .
C3 C 0.1325(6) -0.1826(3) -0.0776(2) 0.0822(10) Uani 1 1 d . . .
C4 C 0.1200(4) 0.01770(19) -0.08385(13) 0.0632(7) Uani 1 1 d . . .
C5 C 0.4068(3) 0.06423(16) 0.12157(12) 0.0504(6) Uani 1 1 d . . .
C6 C 0.4820(3) 0.02506(17) 0.17927(12) 0.0559(7) Uani 1 1 d . . .
C7 C 0.5418(4) 0.0856(2) 0.22888(15) 0.0703(8) Uani 1 1 d . . .
C8 C 0.5262(4) 0.1787(2) 0.22239(17) 0.0772(9) Uani 1 1 d . . .
C9 C 0.4497(4) 0.2167(2) 0.16579(16) 0.0727(9) Uani 1 1 d . . .
C10 C 0.3905(4) 0.15922(19) 0.11503(14) 0.0598(7) Uani 1 1 d . . .
C11 C 0.4965(6) -0.0781(2) 0.1882(2) 0.0803(10) Uani 1 1 d . . .
H1 H 0.355(3) -0.0648(19) 0.0727(12) 0.076(8) Uiso 1 1 d . . .
H31 H 0.154(5) -0.243(3) -0.0684(17) 0.144(16) Uiso 1 1 d . . .
H32 H 0.023(5) -0.174(3) -0.080(2) 0.15(2) Uiso 1 1 d . . .
H33 H 0.171(5) -0.162(3) -0.1263(19) 0.149(14) Uiso 1 1 d . . .
H7 H 0.590(4) 0.056(2) 0.2684(16) 0.100(11) Uiso 1 1 d . . .
H8 H 0.566(3) 0.2188(18) 0.2578(14) 0.080(9) Uiso 1 1 d . . .
H9 H 0.440(3) 0.287(2) 0.1605(12) 0.082(9) Uiso 1 1 d . . .
H10 H 0.344(3) 0.1848(16) 0.0727(12) 0.065(7) Uiso 1 1 d . . .
H111 H 0.541(4) -0.091(2) 0.2304(15) 0.099(11) Uiso 1 1 d . . .
H112 H 0.386(5) -0.108(2) 0.1843(15) 0.118(14) Uiso 1 1 d . . .
H113 H 0.561(4) -0.105(2) 0.1514(17) 0.110(13) 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
O1 C1 1.229(3) . ?
N3 C4 1.141(3) . ?
N1 N2 1.300(2) . ?
N1 C5 1.404(3) . ?
N1 H1 0.99(3) . ?
N2 C2 1.330(3) . ?
C1 C2 1.453(3) . ?
C1 C3 1.493(4) . ?
C2 C4 1.439(4) . ?
C3 H31 0.90(4) . ?
C3 H32 0.84(4) . ?
C3 H33 1.05(4) . ?
C5 C10 1.382(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.390(4) . ?
C6 C11 1.502(4) . ?
C7 C8 1.355(4) . ?
C7 H7 0.96(3) . ?
C8 C9 1.375(4) . ?
C8 H8 0.96(3) . ?
C9 C10 1.378(4) . ?
C9 H9 1.02(3) . ?
C10 H10 0.98(2) . ?
C11 H111 0.92(3) . ?
C11 H112 0.94(4) . ?
C11 H113 0.96(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4731706
