#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/09/8100990.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_8100990
loop_
_publ_author_name
'Ducray, Richard'
'Grosvalet, Laurent'
'Ciufolini, Marco A.'
'Perrin, Monique'
_publ_section_title
;
Crystal structure of (3aS,4S,5R)-4-trimethylsilyl-3a,4,5,6-tetrahydro-
3H-1,2,10b-triaza-benzo[e]azulen-5-ol, C₁₄H₂₁N₃OSi
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              347
_journal_page_last               348
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C14 H21 N3 O Si'
_chemical_formula_sum            'C14 H21 N3 O Si'
_chemical_formula_weight         275.43
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9460(16)
_cell_length_b                   12.255(3)
_cell_length_c                   15.389(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1498.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.221
_cod_database_code               8100990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -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
Si1 Si 0.13665(14) 0.08917(8) 0.57374(5) 0.0411(3) Uani 1 4 d . . .
O1 O 0.3718(3) -0.12159(19) 0.57155(14) 0.0448(6) Uani 1 4 d . . .
N2 N -0.1987(4) -0.2511(3) 0.64380(19) 0.0461(8) Uani 1 4 d . . .
N1 N -0.0303(3) -0.2262(2) 0.64747(17) 0.0367(7) Uani 1 4 d . . .
C11 C 0.0807(4) -0.3164(3) 0.65572(19) 0.0337(8) Uani 1 4 d . . .
N3 N -0.2825(4) -0.1788(3) 0.6050(2) 0.0529(9) Uani 1 4 d . . .
C4 C 0.2979(4) -0.0936(3) 0.65258(19) 0.0355(8) Uani 1 4 d . . .
H4 H 0.3658 -0.0345 0.6774 0.043 Uiso 1 4 calc R . .
C3 C 0.1240(4) -0.0465(3) 0.63400(19) 0.0334(8) Uani 1 4 d . . .
H3 H 0.0744 -0.0301 0.6908 0.040 Uiso 1 4 calc R . .
C6 C 0.2431(4) -0.2977(3) 0.68733(19) 0.0335(8) Uani 1 4 d . . .
C10 C 0.0258(5) -0.4211(3) 0.6370(2) 0.0460(9) Uani 1 4 d . . .
H10 H -0.0824 -0.4324 0.6159 0.055 Uiso 1 4 calc R . .
C7 C 0.3476(5) -0.3887(3) 0.6957(2) 0.0427(9) Uani 1 4 d . . .
H7 H 0.4585 -0.3783 0.7132 0.051 Uiso 1 4 calc R . .
C9 C 0.1330(6) -0.5090(3) 0.6500(3) 0.0539(11) Uani 1 4 d . . .
H9 H 0.0952 -0.5794 0.6387 0.065 Uiso 1 4 calc R . .
C2 C 0.0074(4) -0.1299(2) 0.5915(2) 0.0342(8) Uani 1 4 d . . .
H2 H 0.0567 -0.1547 0.5366 0.041 Uiso 1 4 calc R . .
C5 C 0.3027(4) -0.1882(3) 0.7173(2) 0.0361(8) Uani 1 4 d . . .
H5A H 0.4179 -0.1962 0.7372 0.043 Uiso 1 4 calc R . .
H5B H 0.2357 -0.1675 0.7674 0.043 Uiso 1 4 calc R . .
C8 C 0.2928(6) -0.4933(3) 0.6791(3) 0.0506(11) Uani 1 4 d . . .
H8 H 0.3642 -0.5525 0.6877 0.061 Uiso 1 4 calc R . .
C1 C -0.1721(4) -0.0901(3) 0.5757(3) 0.0507(10) Uani 1 4 d . . .
H1D H -0.1940 -0.0240 0.6085 0.061 Uiso 1 4 calc R . .
H1E H -0.1899 -0.0751 0.5145 0.061 Uiso 1 4 calc R . .
C101 C 0.3120(7) 0.1696(4) 0.6200(3) 0.0797(16) Uani 1 4 d . . .
H10A H 0.4171 0.1360 0.6049 0.120 Uiso 1 4 calc R . .
H10B H 0.3012 0.1721 0.6821 0.120 Uiso 1 4 calc R . .
H10C H 0.3087 0.2424 0.5971 0.120 Uiso 1 4 calc R . .
C102 C -0.0585(8) 0.1725(4) 0.5935(3) 0.0779(16) Uani 1 4 d . . .
H10D H -0.0340 0.2483 0.5841 0.117 Uiso 1 4 calc R . .
H10E H -0.0957 0.1620 0.6523 0.117 Uiso 1 4 calc R . .
H10F H -0.1455 0.1496 0.5542 0.117 Uiso 1 4 calc R . .
C100 C 0.1571(5) 0.0714(3) 0.4549(2) 0.0520(10) Uani 1 4 d . . .
H10G H 0.1022 0.1307 0.4258 0.078 Uiso 1 4 calc R . .
H10H H 0.1057 0.0038 0.4380 0.078 Uiso 1 4 calc R . .
H10I H 0.2741 0.0704 0.4394 0.078 Uiso 1 4 calc R . .
H100 H 0.4314 -0.1950 0.5780 0.16(2) Uiso 1 4 d 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
Si1 C101 1.849(5) . ?
Si1 C100 1.848(3) . ?
Si1 C102 1.882(5) . ?
Si1 C3 1.907(3) . ?
O1 C4 1.421(4) . ?
N2 N3 1.258(4) . ?
N2 N1 1.374(4) . ?
N1 C11 1.421(4) . ?
N1 C2 1.490(4) . ?
C11 C10 1.385(5) . ?
C11 C6 1.398(5) . ?
N3 C1 1.468(5) . ?
C4 C3 1.524(5) . ?
C4 C5 1.529(5) . ?
C3 C2 1.527(5) . ?
C6 C7 1.396(5) . ?
C6 C5 1.496(4) . ?
C10 C9 1.388(6) . ?
C7 C8 1.378(5) . ?
C9 C8 1.360(6) . ?
C2 C1 1.527(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9646195
