#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:28:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180102 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100038.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_7100038
loop_
_publ_author_name
'R.E. Grigg'
'Laura Cleghorn'
'Colin Kilner'
'William S. MacLachlan'
'V. Sridharan'
_publ_section_title
;
Bimetallic Catalytic Synthesis of Annelated
Benzazepines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503213j
_journal_year                    2005
_chemical_formula_moiety         'C19 H19 N O'
_chemical_formula_sum            'C19 H19 N O'
_chemical_formula_weight         277.35
_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                 92.8250(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0020(3)
_cell_length_b                   13.1350(4)
_cell_length_c                   10.9480(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1436.56(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.282
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100038
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
O53 O 0.27087(11) 0.54430(8) 0.25482(10) 0.0387(3) Uani 1 1 d . . .
N1 N 0.25251(11) 0.14610(8) 0.05182(10) 0.0273(3) Uani 1 1 d . . .
C2 C 0.12091(14) 0.09936(11) 0.02850(13) 0.0304(3) Uani 1 1 d . . .
H2A H 0.0913 0.0675 0.1045 0.036 Uiso 1 1 calc R . .
H2B H 0.1271 0.0454 -0.0341 0.036 Uiso 1 1 calc R . .
C13 C 0.34005(15) -0.11560(11) 0.11865(15) 0.0361(4) Uani 1 1 d . . .
H13 H 0.3502 -0.1298 0.0345 0.043 Uiso 1 1 calc R . .
C6 C 0.25356(13) 0.22417(10) 0.14742(12) 0.0268(3) Uani 1 1 d . . .
H6 H 0.3432 0.2580 0.1488 0.032 Uiso 1 1 calc R . .
C3 C 0.01882(15) 0.17914(11) -0.01589(13) 0.0328(3) Uani 1 1 d . . .
H3A H 0.0225 0.1864 -0.1057 0.039 Uiso 1 1 calc R . .
H3B H -0.0720 0.1551 0.0019 0.039 Uiso 1 1 calc R . .
C9 C 0.32682(14) 0.00523(11) 0.28310(13) 0.0306(3) Uani 1 1 d . . .
C14 C 0.34052(14) -0.01497(11) 0.15794(13) 0.0303(3) Uani 1 1 d . . .
C5 C 0.14978(14) 0.30463(10) 0.11418(12) 0.0275(3) Uani 1 1 d . . .
C4 C 0.04193(14) 0.28130(11) 0.04247(13) 0.0306(3) Uani 1 1 d . . .
H4 H -0.0239 0.3325 0.0276 0.037 Uiso 1 1 calc R . .
C7 C 0.23129(14) 0.18665(11) 0.27904(12) 0.0284(3) Uani 1 1 d . . .
H7A H 0.2313 0.2466 0.3339 0.034 Uiso 1 1 calc R . .
H7B H 0.1415 0.1550 0.2800 0.034 Uiso 1 1 calc R . .
C15 C 0.36028(14) 0.07066(11) 0.06764(13) 0.0301(3) Uani 1 1 d . . .
H15A H 0.4435 0.1072 0.0934 0.036 Uiso 1 1 calc R . .
H15B H 0.3746 0.0398 -0.0132 0.036 Uiso 1 1 calc R . .
C8 C 0.33282(14) 0.11142(11) 0.33029(12) 0.0291(3) Uani 1 1 d . . .
C81 C 0.42428(16) 0.13838(12) 0.41571(13) 0.0383(4) Uani 1 1 d . . .
H81A H 0.4870 0.0897 0.4475 0.046 Uiso 1 1 calc R . .
H81B H 0.4272 0.2064 0.4452 0.046 Uiso 1 1 calc R . .
C55 C 0.07704(16) 0.48883(11) 0.17144(14) 0.0354(4) Uani 1 1 d . . .
H55 H -0.0140 0.4870 0.1425 0.043 Uiso 1 1 calc R . .
C12 C 0.32518(16) -0.19603(12) 0.19933(16) 0.0428(4) Uani 1 1 d . . .
H12 H 0.3270 -0.2643 0.1709 0.051 Uiso 1 1 calc R . .
C51 C 0.17181(14) 0.40689(10) 0.16622(12) 0.0287(3) Uani 1 1 d . . .
C10 C 0.30780(15) -0.07574(12) 0.36289(15) 0.0373(4) Uani 1 1 d . . .
H10 H 0.2947 -0.0624 0.4467 0.045 Uiso 1 1 calc R . .
C52 C 0.28706(15) 0.44532(11) 0.21821(14) 0.0356(4) Uani 1 1 d . . .
H52 H 0.3685 0.4084 0.2280 0.043 Uiso 1 1 calc R . .
C54 C 0.14041(15) 0.56799(11) 0.22437(14) 0.0366(4) Uani 1 1 d . . .
H54 H 0.1002 0.6321 0.2389 0.044 Uiso 1 1 calc R . .
C11 C 0.30774(16) -0.17556(12) 0.32139(16) 0.0432(4) Uani 1 1 d . . .
H11 H 0.2957 -0.2300 0.3770 0.052 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
O53 C54 1.3667(18) . ?
O53 C52 1.3724(18) . ?
N1 C2 1.4634(18) . ?
N1 C6 1.4649(17) . ?
N1 C15 1.4682(17) . ?
C2 C3 1.526(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 C12 1.390(2) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C6 C5 1.5131(19) . ?
C6 C7 1.5494(18) . ?
C6 H6 1.0000 . ?
C3 C4 1.499(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 C10 1.395(2) . ?
C9 C14 1.409(2) . ?
C9 C8 1.488(2) . ?
C14 C15 1.517(2) . ?
C5 C4 1.3381(19) . ?
C5 C51 1.4713(19) . ?
C4 H4 0.9500 . ?
C7 C8 1.5054(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C8 C81 1.324(2) . ?
C81 H81A 0.9500 . ?
C81 H81B 0.9500 . ?
C55 C54 1.335(2) . ?
C55 C51 1.437(2) . ?
C55 H55 0.9500 . ?
C12 C11 1.383(2) . ?
C12 H12 0.9500 . ?
C51 C52 1.358(2) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C11 H11 0.9500 . ?
