#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/03/7100366.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_7100366
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417954d
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C21 H23 N5 O2'
_chemical_formula_structural     'C21 H23 N5 O2'
_chemical_formula_sum            'C21 H23 N5 O2'
_chemical_formula_weight         377.44
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.200(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2790(16)
_cell_length_b                   6.0518(8)
_cell_length_c                   17.189(2)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1979.7(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.266
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7100366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, 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
O1 O 0.2754(2) -0.0034(8) 0.0816(2) 0.0380(11) Uani 1 1 d . . .
O2 O 0.2256(3) -0.4769(8) 0.2442(3) 0.0515(13) Uani 1 1 d . . .
N1 N 0.3486(3) -0.2879(9) 0.0593(3) 0.0350(13) Uani 1 1 d . . .
N2 N 0.2842(2) -0.3366(8) 0.1535(2) 0.0302(11) Uani 1 1 d . . .
N3 N 0.1201(3) -0.2053(11) 0.1299(3) 0.0452(15) Uani 1 1 d . . .
N4 N 0.0872(3) -0.3627(12) 0.1514(3) 0.0477(15) Uani 1 1 d . . .
N5 N 0.0532(4) -0.5095(15) 0.1628(4) 0.071(2) Uani 1 1 d . . .
C1 C 0.3009(3) -0.1877(11) 0.0951(3) 0.0314(15) Uani 1 1 d . . .
C2 C 0.3580(3) -0.5227(11) 0.0773(3) 0.0349(14) Uani 1 1 d . . .
H2 H 0.3253 -0.6076 0.0372 0.042 Uiso 1 1 calc R . .
C3 C 0.3290(3) -0.5340(10) 0.1580(3) 0.0321(14) Uani 1 1 d . . .
H3 H 0.2991 -0.6689 0.1585 0.039 Uiso 1 1 calc R . .
C4 C 0.3703(4) -0.1920(13) -0.0120(4) 0.054(2) Uani 1 1 d . . .
H4A H 0.3441 -0.263 -0.0589 0.08 Uiso 1 1 calc R . .
H4B H 0.4208 -0.2162 -0.0106 0.08 Uiso 1 1 calc R . .
H4C H 0.3605 -0.033 -0.0138 0.08 Uiso 1 1 calc R . .
C5 C 0.4301(4) -0.6093(15) 0.0780(4) 0.054(2) Uani 1 1 d . . .
H5A H 0.4409 -0.6095 0.0242 0.082 Uiso 1 1 calc R . .
H5B H 0.4331 -0.7604 0.0988 0.082 Uiso 1 1 calc R . .
H5C H 0.4639 -0.5152 0.1115 0.082 Uiso 1 1 calc R . .
C6 C 0.3859(3) -0.5360(11) 0.2295(3) 0.0335(14) Uani 1 1 d . . .
C7 C 0.3983(3) -0.7243(12) 0.2756(3) 0.0437(16) Uani 1 1 d . . .
H7 H 0.3696 -0.851 0.2632 0.052 Uiso 1 1 calc R . .
C8 C 0.4519(4) -0.7298(15) 0.3393(4) 0.055(2) Uani 1 1 d . . .
H8 H 0.46 -0.8609 0.3698 0.066 Uiso 1 1 calc R . .
C9 C 0.4941(4) -0.5455(15) 0.3592(4) 0.055(2) Uani 1 1 d . . .
H9 H 0.5302 -0.5484 0.4037 0.066 Uiso 1 1 calc R . .
C10 C 0.4826(3) -0.3610(13) 0.3138(4) 0.0478(17) Uani 1 1 d . . .
H10 H 0.5121 -0.2356 0.3259 0.057 Uiso 1 1 calc R . .
C11 C 0.4287(4) -0.3535(13) 0.2502(3) 0.0451(16) Uani 1 1 d . . .
H11 H 0.4207 -0.2215 0.2202 0.054 Uiso 1 1 calc R . .
C12 C 0.2327(3) -0.3244(11) 0.2000(3) 0.0351(14) Uani 1 1 d . . .
C13 C 0.1806(3) -0.1319(11) 0.1899(3) 0.0358(15) Uani 1 1 d . . .
H13 H 0.2034 -0.0013 0.1689 0.043 Uiso 1 1 calc R . .
C14 C 0.1563(3) -0.0669(11) 0.2677(3) 0.0365(15) Uani 1 1 d . . .
H14A H 0.1357 -0.1978 0.2899 0.044 Uiso 1 1 calc R . .
H14B H 0.1192 0.047 0.2569 0.044 Uiso 1 1 calc R . .
C15 C 0.2169(3) 0.0235(12) 0.3289(3) 0.0392(16) Uani 1 1 d . . .
H15A H 0.2517 -0.0949 0.345 0.047 Uiso 1 1 calc R . .
H15B H 0.2409 0.1455 0.3055 0.047 Uiso 1 1 calc R . .
C16 C 0.1873(3) 0.1074(11) 0.4006(3) 0.0319(14) Uani 1 1 d . . .
C17 C 0.1575(3) 0.3107(12) 0.4017(3) 0.0418(16) Uani 1 1 d . . .
H17 H 0.1575 0.4069 0.358 0.05 Uiso 1 1 calc R . .
C18 C 0.1269(4) 0.3807(13) 0.4659(4) 0.0481(18) Uani 1 1 d . . .
H18 H 0.1047 0.521 0.4652 0.058 Uiso 1 1 calc R . .
C19 C 0.1294(4) 0.2414(14) 0.5309(4) 0.055(2) Uani 1 1 d . . .
H19 H 0.1096 0.2882 0.5753 0.066 Uiso 1 1 calc R . .
C20 C 0.1598(4) 0.0410(14) 0.5311(4) 0.051(2) Uani 1 1 d . . .
H20 H 0.1611 -0.0519 0.5759 0.061 Uiso 1 1 calc R . .
C21 C 0.1896(3) -0.0334(12) 0.4663(3) 0.0414(16) Uani 1 1 d . . .
H21 H 0.2107 -0.1752 0.4668 0.05 Uiso 1 1 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
O1 C1 1.225(8) . ?
O2 C12 1.218(8) . ?
N1 C1 1.332(8) . ?
N1 C2 1.459(9) . ?
N1 C4 1.476(7) . ?
N2 C12 1.372(7) . ?
N2 C1 1.424(7) . ?
N2 C3 1.469(8) . ?
N3 N4 1.234(9) . ?
N3 C13 1.495(8) . ?
N4 N5 1.139(10) . ?
C2 C5 1.484(9) . ?
C2 C3 1.577(7) . ?
C3 C6 1.513(8) . ?
C6 C7 1.386(9) . ?
C6 C11 1.389(9) . ?
C7 C8 1.380(9) . ?
C8 C9 1.391(12) . ?
C9 C10 1.359(11) . ?
C10 C11 1.384(9) . ?
C12 C13 1.530(9) . ?
C13 C14 1.537(7) . ?
C14 C15 1.541(9) . ?
C15 C16 1.526(8) . ?
C16 C17 1.359(9) . ?
C16 C21 1.409(9) . ?
C17 C18 1.398(9) . ?
C18 C19 1.395(10) . ?
C19 C20 1.346(11) . ?
C20 C21 1.407(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198589
