#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/05/4100577.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_4100577
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C12 H14 I N O'
_chemical_formula_weight         315.14
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.212(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0983(7)
_cell_length_b                   11.0402(12)
_cell_length_c                   8.6438(9)
_cell_measurement_temperature    100(2)
_cell_volume                     627.12(11)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.669
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
I I 0.43910(2) 0.56286(2) 0.215825(17) 0.02705(6) Uani 1 1 d . . .
O O 0.7947(3) 0.7568(2) 0.6996(2) 0.0293(4) Uani 1 1 d . . .
N N 0.6465(3) 0.8069(2) 0.4256(3) 0.0201(4) Uani 1 1 d . . .
C1 C 0.3587(4) 0.7465(3) 0.1687(3) 0.0198(5) Uani 1 1 d . . .
C2 C 0.4675(4) 0.8356(2) 0.2817(3) 0.0187(4) Uani 1 1 d . . .
C3 C 0.4017(4) 0.9554(3) 0.2530(3) 0.0235(5) Uani 1 1 d . . .
H3 H 0.4715 1.0164 0.3313 0.028 Uiso 1 1 calc R . .
C4 C 0.2349(5) 0.9864(3) 0.1109(4) 0.0278(6) Uani 1 1 d . . .
H4 H 0.1917 1.0684 0.0916 0.033 Uiso 1 1 calc R . .
C5 C 0.1317(4) 0.8976(3) -0.0029(3) 0.0260(5) Uani 1 1 d . . .
H5 H 0.0198 0.9191 -0.1016 0.031 Uiso 1 1 calc R . .
C6 C 0.1914(4) 0.7774(3) 0.0269(3) 0.0222(5) Uani 1 1 d . . .
H6 H 0.1180 0.7163 -0.0495 0.027 Uiso 1 1 calc R . .
C7 C 0.6388(4) 0.7755(3) 0.5755(3) 0.0214(5) Uani 1 1 d . . .
C8 C 0.8494(4) 0.8272(3) 0.4171(4) 0.0252(5) Uani 1 1 d . . .
H8 H 0.9470 0.7700 0.4978 0.030 Uiso 1 1 calc R . .
C9 C 0.8486(5) 0.7987(4) 0.2445(4) 0.0394(8) Uani 1 1 d . . .
H9A H 0.8052 0.7147 0.2151 0.059 Uiso 1 1 calc R . .
H9B H 0.9860 0.8097 0.2451 0.059 Uiso 1 1 calc R . .
H9C H 0.7542 0.8534 0.1620 0.059 Uiso 1 1 calc R . .
C10 C 0.9250(5) 0.9554(3) 0.4723(5) 0.0373(8) Uani 1 1 d . . .
H10A H 0.8360 1.0138 0.3925 0.056 Uiso 1 1 calc R . .
H10B H 1.0642 0.9641 0.4763 0.056 Uiso 1 1 calc R . .
H10C H 0.9235 0.9707 0.5834 0.056 Uiso 1 1 calc R . .
C11 C 0.4335(4) 0.7676(3) 0.5844(3) 0.0229(5) Uani 1 1 d . . .
H11 H 0.3159 0.7706 0.4841 0.028 Uiso 1 1 calc R . .
C12 C 0.4117(5) 0.7566(3) 0.7292(4) 0.0299(6) Uani 1 1 d . . .
H12A H 0.5283 0.7535 0.8302 0.036 Uiso 1 1 calc R . .
H12B H 0.2794 0.7517 0.7320 0.036 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
I C1 2.103(3) . ?
O C7 1.233(3) . ?
N C7 1.362(3) . ?
N C2 1.438(3) . ?
N C8 1.487(3) . ?
C1 C6 1.389(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C11 1.491(4) . ?
C8 C9 1.523(5) . ?
C8 C10 1.525(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.323(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26588339
