#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062012.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_4062012
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C17 H17 N O'
_chemical_formula_weight         251.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.02
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2829(12)
_cell_length_b                   11.5491(12)
_cell_length_c                   10.1581(11)
_cell_measurement_temperature    173(2)
_cell_volume                     1353.9(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.233
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16903(11) 0.34500(12) 0.22314(14) 0.0267(3) Uani 1 1 d . . .
C2 C 0.05691(12) 0.33798(12) 0.12255(14) 0.0282(3) Uani 1 1 d . . .
C3 C -0.02318(12) 0.42295(13) 0.12680(16) 0.0361(4) Uani 1 1 d . . .
H3 H -0.0994 0.4202 0.0602 0.043 Uiso 1 1 calc R . .
C4 C 0.00573(14) 0.51070(13) 0.22535(17) 0.0398(4) Uani 1 1 d . . .
H4 H -0.0502 0.5677 0.2248 0.048 Uiso 1 1 calc R . .
C5 C 0.11552(14) 0.51587(14) 0.32467(17) 0.0408(4) Uani 1 1 d . . .
H5 H 0.1353 0.5756 0.3931 0.049 Uiso 1 1 calc R . .
C6 C 0.19621(13) 0.43311(13) 0.32312(15) 0.0346(4) Uani 1 1 d . . .
H6 H 0.2717 0.4362 0.3915 0.042 Uiso 1 1 calc R . .
C7 C 0.26457(11) 0.26550(11) 0.22002(13) 0.0246(3) Uani 1 1 d . . .
C8 C 0.02378(12) 0.24348(13) 0.01968(15) 0.0343(3) Uani 1 1 d . . .
H8 H 0.0786 0.1831 0.0302 0.041 Uiso 1 1 calc R . .
C9 C -0.07488(13) 0.23447(15) -0.08600(17) 0.0447(4) Uani 1 1 d . . .
H9A H -0.1325 0.2927 -0.1009 0.054 Uiso 1 1 calc R . .
H9B H -0.0883 0.1697 -0.1472 0.054 Uiso 1 1 calc R . .
C11 C 0.43446(11) 0.15760(11) 0.36527(13) 0.0248(3) Uani 1 1 d . . .
C12 C 0.53756(11) 0.21007(12) 0.45005(14) 0.0277(3) Uani 1 1 d . . .
C13 C 0.64114(12) 0.15180(13) 0.46815(15) 0.0325(3) Uani 1 1 d . . .
H13 H 0.7126 0.1865 0.5224 0.039 Uiso 1 1 calc R . .
C14 C 0.64148(12) 0.04424(13) 0.40829(15) 0.0344(4) Uani 1 1 d . . .
H14 H 0.7127 0.0055 0.4218 0.041 Uiso 1 1 calc R . .
C15 C 0.53818(12) -0.00677(13) 0.32889(14) 0.0316(3) Uani 1 1 d . . .
H15 H 0.5393 -0.0813 0.2897 0.038 Uiso 1 1 calc R . .
C16 C 0.43283(12) 0.04839(12) 0.30505(13) 0.0269(3) Uani 1 1 d . . .
C17 C 0.53763(13) 0.32335(12) 0.52296(16) 0.0355(4) Uani 1 1 d . . .
H17A H 0.6176 0.3456 0.5766 0.043 Uiso 1 1 calc R . .
H17B H 0.4935 0.3151 0.5866 0.043 Uiso 1 1 calc R . .
H17C H 0.5018 0.3832 0.4532 0.043 Uiso 1 1 calc R . .
C18 C 0.32122(13) -0.00948(13) 0.22000(15) 0.0344(4) Uani 1 1 d . . .
H18A H 0.2649 -0.0018 0.2683 0.041 Uiso 1 1 calc R . .
H18B H 0.3356 -0.0917 0.2086 0.041 Uiso 1 1 calc R . .
H18C H 0.2905 0.0273 0.1277 0.041 Uiso 1 1 calc R . .
N N 0.32746(10) 0.21816(10) 0.34397(12) 0.0270(3) Uani 1 1 d . . .
H0 H 0.3103(12) 0.2322(12) 0.4189(16) 0.029(4) Uiso 1 1 d . . .
O O 0.28702(8) 0.24942(8) 0.11188(10) 0.0303(2) Uani 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
C1 C6 1.395(2) . ?
C1 C2 1.4083(19) . ?
C1 C7 1.4989(18) . ?
C2 C3 1.401(2) . ?
C2 C8 1.469(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.381(2) . ?
C7 O 1.2348(15) . ?
C7 N 1.3472(17) . ?
C8 C9 1.319(2) . ?
C11 C16 1.3989(19) . ?
C11 C12 1.4021(18) . ?
C11 N 1.4381(17) . ?
C12 C13 1.3947(19) . ?
C12 C17 1.503(2) . ?
C13 C14 1.384(2) . ?
C14 C15 1.381(2) . ?
C15 C16 1.3872(19) . ?
C16 C18 1.5038(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21158499
