#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/13/8101383.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_8101383
loop_
_publ_author_name
'Steinwascher, Jörg'
'Lex, Johann'
'Griesbeck, Axel G.'
_publ_section_title
;
Crystal structures of cis- and trans-2-azido-indan-1-ol, C₉H₉N₃O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              627
_journal_page_last               629
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C9 H9 N3 O'
_chemical_formula_weight         175.19
_chemical_melting_point          402.5(5)
_chemical_name_common            cis-2-Azido-indan-1-ol
_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                   4.698(1)
_cell_length_b                   12.653(1)
_cell_length_c                   14.808(2)
_cell_measurement_temperature    293(2)
_cell_volume                     880.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.322
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '402-403' was changed to '402.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1142(9) 0.0938(3) 0.4731(3) 0.0433(10) Uani 1 4 e d . . .
C2 C 0.1574(11) 0.0554(4) 0.3764(3) 0.0531(12) Uani 1 4 e d . . .
C3 C 0.2420(12) -0.0589(4) 0.3857(4) 0.0572(13) Uani 1 4 e d . . .
C3' C 0.3958(9) -0.0612(3) 0.4749(3) 0.0469(11) Uani 1 4 e d . . .
C4 C 0.5840(11) -0.1335(4) 0.5109(4) 0.0668(15) Uani 1 4 e d . . .
C5 C 0.7017(14) -0.1154(5) 0.5944(4) 0.0778(18) Uani 1 4 e d . . .
C6 C 0.6314(13) -0.0271(5) 0.6425(4) 0.0716(16) Uani 1 4 e d . . .
C7 C 0.4396(11) 0.0454(4) 0.6084(3) 0.0574(13) Uani 1 4 e d . . .
C7' C 0.3214(8) 0.0283(3) 0.5245(3) 0.0412(10) Uani 1 4 e d . . .
N1 N 0.3982(10) 0.1107(3) 0.3331(3) 0.0665(12) Uani 1 4 e d . . .
N2 N 0.3427(12) 0.1948(4) 0.2966(3) 0.0780(14) Uani 1 4 e d . . .
N3 N 0.3145(15) 0.2714(4) 0.2592(4) 0.121(2) Uani 1 4 e d . . .
O1 O 0.1540(7) 0.2037(2) 0.4838(2) 0.0558(9) Uani 1 4 e d . . .
H1 H -0.082(8) 0.073(3) 0.495(2) 0.041(10) Uiso 1 4 e d . . .
H2 H -0.005(9) 0.067(3) 0.343(2) 0.045(13) Uiso 1 4 e d . . .
H3A H 0.366(12) -0.084(3) 0.336(3) 0.073(15) Uiso 1 4 e d . . .
H3B H 0.058(12) -0.102(3) 0.388(3) 0.084(17) Uiso 1 4 e d . . .
H4 H 0.612(12) -0.194(3) 0.475(3) 0.091(17) Uiso 1 4 e d . . .
H5 H 0.839(12) -0.165(3) 0.617(3) 0.085(17) Uiso 1 4 e d . . .
H6 H 0.729(11) -0.009(4) 0.695(3) 0.082(17) Uiso 1 4 e d . . .
H7 H 0.409(10) 0.109(3) 0.640(2) 0.040(11) Uiso 1 4 e d . . .
HO1 H 0.009(10) 0.237(4) 0.487(4) 0.068(17) Uiso 1 4 e 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
C1 O1 1.413(4) . ?
C1 C7' 1.488(5) . ?
C1 C2 1.525(6) . ?
C2 N1 1.477(6) . ?
C2 C3 1.506(6) . ?
C3 C3' 1.506(6) . ?
C3' C4 1.379(6) . ?
C3' C7' 1.394(5) . ?
C4 C5 1.374(7) . ?
C5 C6 1.365(7) . ?
C6 C7 1.381(7) . ?
C7 C7' 1.378(6) . ?
N1 N2 1.222(5) . ?
N2 N3 1.125(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9063697
