#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005331.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_2005331
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2294
_journal_page_last  2296
_publ_section_title
;
[3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile
;
_chemical_formula_sum  'C12 H10 N2 O'
_chemical_formula_weight  198.22
_symmetry_cell_setting  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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'
_cell_length_a  11.609(8)
_cell_length_b  5.717(3)
_cell_length_c  15.293(8)
_cell_angle_alpha  90.00
_cell_angle_beta  92.63(5)
_cell_angle_gamma  90.00
_cell_volume  1013.9(10)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.299
_cell_measurement_temperature  240(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1 1 0.17055(11) 0.1514(2) 0.97028(8) 0.0541(4)
 N1 1 0.22494(14) 0.1519(3) 1.05450(9) 0.0527(5)
 N2 1 -0.00673(15) -0.5137(3) 0.83885(10) 0.0604(5)
 C1 1 0.38383(13) -0.2369(3) 1.33066(10) 0.0441(5)
 C2 1 0.38406(15) -0.3931(3) 1.26054(12) 0.0470(5)
 H2 1 0.42236(15) -0.5372(3) 1.26769(12) 0.056
 C3 1 0.32939(14) -0.3408(3) 1.18107(10) 0.0432(4)
 H3 1 0.32920(14) -0.4507(3) 1.13534(10) 0.052
 C4 1 0.27458(13) -0.1270(3) 1.16806(10) 0.0376(4)
 C5 1 0.27231(15) 0.0285(3) 1.23787(11) 0.0438(4)
 H5 1 0.23394(15) 0.1724(3) 1.23059(11) 0.053
 C6 1 0.32584(15) -0.0263(3) 1.31783(11) 0.0476(5)
 H6 1 0.32295(15) 0.0808(3) 1.36432(11) 0.057
 C7 1 0.22228(13) -0.0651(3) 1.08119(10) 0.0374(4)
 C8 1 0.16821(13) -0.2139(3) 1.01730(10) 0.0394(4)
 H8 1 0.15629(13) -0.3762(3) 1.02073(10) 0.047
 C9 1 0.13807(13) -0.0699(3) 0.95103(10) 0.0394(4)
 C10 1 0.08036(15) -0.0987(3) 0.86229(11) 0.0456(5)
 H10A 1 0.01903(15) 0.0183(3) 0.85448(11) 0.055
 H10B 1 0.13670(15) -0.0704(3) 0.81767(11) 0.055
 C11 1 0.03111(15) -0.3314(3) 0.84962(10) 0.0449(5)
 C12 1 0.4452(2) -0.2944(4) 1.41627(13) 0.0620(6)
 H12A 1 0.5274(2) -0.3045(29) 1.4082(3) 0.093
 H12B 1 0.4175(11) -0.4431(15) 1.4375(6) 0.093
 H12C 1 0.4304(12) -0.1728(15) 1.4585(3) 0.093
_cod_database_code 2005331