#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202535.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_2202535
loop_
_publ_author_name
'K\"oysal, Yavuz'
'\,Samil I\,s\?ik'
'Akdemir, Nasuhi'
'Erbil A\~gar'
'Vickee Mckee'
_publ_section_title
;
4-(2-Allylphenoxy)phthalonitrile
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1183
_journal_page_last               o1184
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H12 N2 O'
_chemical_formula_moiety         'C17 H12 N2 O'
_chemical_formula_sum            'C17 H12 N2 O'
_chemical_formula_weight         260.29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1639(14)
_cell_length_b                   11.2630(11)
_cell_length_c                   8.6098(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1373.5(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.258
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               2202535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.00062(19) 0.9665(3) 0.3276(3) 0.0680(10) Uani d . 1 . . O
N1 -0.1290(2) 0.6821(3) 0.8664(4) 0.0566(9) Uani d . 1 . . N
N2 -0.3779(2) 0.8041(3) 0.7409(4) 0.0570(8) Uani d . 1 . . N
C1 0.0937(2) 0.9295(3) 0.3524(4) 0.0454(8) Uani d . 1 . . C
C2 0.1312(3) 0.8451(3) 0.2547(5) 0.0562(10) Uani d . 1 . . C
C3 0.2269(4) 0.8242(4) 0.2694(6) 0.0680(13) Uani d . 1 . . C
H3 0.2556 0.7693 0.2038 0.082 Uiso calc R 1 . . H
C4 0.2813(3) 0.8825(5) 0.3787(7) 0.0728(15) Uani d . 1 . . C
H4 0.3456 0.8669 0.3852 0.087 Uiso calc R 1 . . H
C5 0.2408(3) 0.9636(4) 0.4780(6) 0.0637(11) Uani d . 1 . . C
H5 0.2767 1.0015 0.5536 0.076 Uiso calc R 1 . . H
C6 0.1454(3) 0.9874(4) 0.4626(5) 0.0540(9) Uani d . 1 . . C
H6 0.1167 1.0427 0.5273 0.065 Uiso calc R 1 . . H
C7 -0.2278(2) 0.8753(2) 0.5997(3) 0.0337(6) Uani d . 1 . . C
C8 -0.2348(2) 0.9579(3) 0.4795(4) 0.0394(7) Uani d . 1 . . C
H8 -0.2927 0.9929 0.4571 0.047 Uiso calc R 1 . . H
C9 -0.1563(2) 0.9877(3) 0.3940(4) 0.0427(7) Uani d . 1 . . C
H9 -0.1612 1.0435 0.3147 0.051 Uiso calc R 1 . . H
C10 -0.0702(2) 0.9355(3) 0.4253(4) 0.0402(7) Uani d . 1 . . C
C11 -0.0599(2) 0.8561(2) 0.5487(3) 0.0345(6) Uani d . 1 . . C
H11 -0.0013 0.8238 0.5728 0.041 Uiso calc R 1 . . H
C12 -0.1394(2) 0.8267(2) 0.6341(4) 0.0334(6) Uani d . 1 . . C
C13 -0.1319(2) 0.7454(3) 0.7627(4) 0.0391(7) Uani d . 1 . . C
C14 -0.3113(2) 0.8375(3) 0.6806(4) 0.0425(7) Uani d . 1 . . C
C15 0.0744(6) 0.7811(4) 0.1316(8) 0.100(2) Uani d . 1 . . C
H15A 0.0214 0.8310 0.1025 0.120 Uiso calc R 1 . . H
H15B 0.1137 0.7713 0.0403 0.120 Uiso calc R 1 . . H
C16 0.0371(5) 0.6617(4) 0.1777(9) 0.0871(18) Uani d . 1 . . C
H16 0.0054 0.6206 0.0999 0.104 Uiso calc R 1 . . H
C17 0.0422(4) 0.6098(5) 0.3042(8) 0.0832(16) Uani d . 1 . . C
H17A 0.0728 0.6457 0.3874 0.100 Uiso calc R 1 . . H
H17B 0.0154 0.5350 0.3159 0.100 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0394(14) 0.108(3) 0.0566(18) 0.0083(14) 0.0076(13) 0.0453(18)
N1 0.0470(17) 0.0600(17) 0.063(2) -0.0046(14) -0.0016(16) 0.0265(17)
N2 0.0377(15) 0.072(2) 0.062(2) -0.0062(14) 0.0061(15) 0.0066(17)
C1 0.0392(17) 0.0536(18) 0.0434(17) -0.0014(14) 0.0071(15) 0.0189(15)
C2 0.082(3) 0.0440(17) 0.0430(19) 0.0031(17) -0.0030(19) 0.0125(16)
C3 0.081(3) 0.063(2) 0.060(2) 0.030(2) 0.018(2) 0.024(2)
C4 0.0383(19) 0.091(3) 0.089(4) 0.011(2) 0.011(2) 0.055(3)
C5 0.053(2) 0.074(2) 0.064(3) -0.0108(19) -0.010(2) 0.024(2)
C6 0.064(2) 0.056(2) 0.0423(19) 0.0059(17) -0.0001(17) 0.0080(17)
C7 0.0343(15) 0.0351(13) 0.0318(14) -0.0032(11) -0.0010(11) -0.0041(11)
C8 0.0394(17) 0.0401(14) 0.0386(16) 0.0054(12) -0.0030(14) 0.0002(13)
C9 0.0429(18) 0.0491(17) 0.0359(16) 0.0018(14) -0.0032(13) 0.0076(14)
C10 0.0388(16) 0.0496(16) 0.0322(14) -0.0003(13) 0.0020(13) 0.0079(13)
C11 0.0330(15) 0.0398(13) 0.0309(14) -0.0004(11) -0.0027(11) 0.0045(12)
C12 0.0355(15) 0.0321(13) 0.0326(13) -0.0036(11) -0.0020(11) 0.0000(11)
C13 0.0319(14) 0.0421(14) 0.0431(16) -0.0022(12) -0.0003(13) 0.0071(14)
C14 0.0356(17) 0.0462(16) 0.0457(18) -0.0003(12) -0.0027(15) -0.0009(15)
C15 0.165(6) 0.049(2) 0.085(4) -0.002(3) -0.052(4) 0.005(2)
C16 0.099(4) 0.054(2) 0.109(5) 0.008(2) -0.023(4) -0.011(3)
C17 0.058(3) 0.094(4) 0.098(4) 0.004(3) -0.007(3) -0.003(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 . 1.355(4) yes
O1 C1 . 1.399(4) yes
N1 C13 . 1.144(5) yes
N2 C14 . 1.141(5) yes
C1 C6 . 1.365(6) ?
C1 C2 . 1.377(6) ?
C2 C3 . 1.382(7) ?
C2 C15 . 1.513(7) ?
C3 C4 . 1.382(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.375(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.383(6) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C12 . 1.397(4) ?
C7 C8 . 1.395(4) ?
C7 C14 . 1.437(5) ?
C8 C9 . 1.375(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.380(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.397(4) ?
C11 C12 . 1.385(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.440(4) ?
C15 C16 . 1.498(7) yes
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.238(9) yes
C16 H16 . 0.9300 ?
C17 H17A . 0.9300 ?
C17 H17B . 0.9300 ?