#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007164.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_2007164
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  491
_journal_page_last  496
_publ_section_title
;
Structure and Photochemistry of Four Adamantylacetophenones
;
loop_
_publ_author_name
  'Fu, Tai Y.'
  'Scheffer, John R.'
  'Trotter, James'
  'Yang, Jie'
_chemical_formula_moiety  'C20 H23 N O'
_chemical_formula_sum  'C20 H23 N O'
_chemical_formula_weight  293.41
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,  -y,1/2+z'
  '1/2+x,1/2-y,  -z'
  '  -x,1/2+y,1/2-z'
_cell_length_a  12.021(3)
_cell_length_b  20.149(3)
_cell_length_c  6.655(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1611.9(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.209
_diffrn_ambient_temperature  294
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O1  .5473(2)  .42700(10)
  -.0859(3)  .0645(7) Uani d ? . 1.000
  N1  .7109(3)  .6697(2)  .7117(5)  .0880(10)
  Uani d ? . 1.000
  C1  .3554(2)  .36100(10)
  .2018(3)  .0348(5) Uani d ? . 1.000
  C2  .3104(2)  .29110(10)
  .2503(4)  .0392(6) Uani d ? . 1.000
  C3  .1843(2)  .29080(10)
  .2804(4)  .0411(6) Uani d ? . 1.000
  C4  .1296(2)  .31710(10)
  .0873(4)  .0485(7) Uani d ? . 1.000
  C5  .1712(2)  .38750(10)
  .0413(4)  .0476(7) Uani d ? . 1.000
  C6  .1429(2)  .43410(10)
  .2137(5)  .0539(7) Uani d ? . 1.000
  C7  .1982(2)  .40820(10)
  .4070(4)  .0468(7) Uani d ? . 1.000
  C8  .3248(2)  .40730(10)
  .3764(4)  .0403(6) Uani d ? . 1.000
  C9  .2978(2)  .38580(10)
  .0108(4)  .0419(6) Uani d ? . 1.000
  C10  .1563(2)  .33840(10)
  .4530(4)  .0485(7) Uani d ? . 1.000
  C11  .4827(2)  .35550(10)
  .1715(4)  .0438(7) Uani d ? . 1.000
  C12  .5358(2)  .41840(10)
  .0944(4)  .0460(7) Uani d ? . 1.000
  C13  .5735(2)  .47170(10)
  .2354(4)  .0392(6) Uani d ? . 1.000
  C14  .6044(2)  .45990(10)
  .4334(4)  .0435(6) Uani d ? . 1.000
  C15  .6427(2)  .51030(10)
  .5535(4)  .0472(7) Uani d ? . 1.000
  C16  .6484(2)  .57450(10)
  .4783(4)  .0445(6) Uani d ? . 1.000
  C17  .6171(2)  .58760(10)
  .2803(5)  .0477(7) Uani d ? . 1.000
  C18  .5816(2)  .53670(10)
  .1617(4)  .0461(7) Uani d ? . 1.000
  C19  .6835(3)  .62720(10)
  .6094(5)  .0571(8) Uani d ? . 1.000
  C20  .1426(3)  .22110(10)
  .3276(5)  .0600(8) Uani d ? . 1.000
  H1  .3283  .2622  .1423  .047 Uiso c ? . 1.000
  H2  .3449  .2756  .3698  .047 Uiso c ? . 1.000
  H3  .1479  .2886  -.0216  .058 Uiso c ? . 1.000
  H4  .0511  .3180  .1045  .058 Uiso c ? . 1.000
  H5  .1367  .4030  -.0782  .057 Uiso c ? . 1.000
  H6  .1698  .4774  .1844  .065 Uiso c ? . 1.000
  H7  .0645  .4356  .2314  .065 Uiso c ? . 1.000
  H8  .1803  .4368  .5157  .056 Uiso c ? . 1.000
  H9  .3597  .3920  .4958  .048 Uiso c ? . 1.000
  H10  .3499  .4509  .3469  .048 Uiso c ? . 1.000
  H11  .3235  .4292  -.0196  .050 Uiso c ? . 1.000
  H12  .3150  .3568  -.0975  .050 Uiso c ? . 1.000
  H13  .0779  .3396  .4709  .058 Uiso c ? . 1.000
  H14  .1905  .3229  .5728  .058 Uiso c ? . 1.000
  H15  .5158  .3446  .2969  .053 Uiso c ? . 1.000
  H16  .4969  .3209  .0777  .053 Uiso c ? . 1.000
  H17  .5988  .4162  .4864  .052 Uiso c ? . 1.000
  H18  .6653  .5013  .6876  .057 Uiso c ? . 1.000
  H19  .6206  .6315  .2286  .057 Uiso c ? . 1.000
  H20  .5618  .5454  .0261  .055 Uiso c ? . 1.000
  H21  .0643  .2222  .3466  .072 Uiso c ? . 1.000
  H22  .1601  .1923  .2191  .072 Uiso c ? . 1.000
  H23  .1775  .2055  .4466  .072 Uiso c ? . 1.000
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  .082(2)  .0660(10)
  .0450(10)
  -.0190(10)
  .0190(10)
  -.0010(10)
  N1  .107(3)  .074(2)  .083(2)  -.006(2)  -.030(2)  -.015(2)
  C1  .0350(10)
  .0370(10)
  .0320(10)
  -.0015(9)  .0022(9)  -.0001(9)
  C2  .0440(10)
  .0370(10)
  .0370(10)
  -.0020(10)
  -.0030(10)
  .0030(10)
  C3  .0440(10)
  .0430(10)
  .0370(10)
  -.0090(10)
  -.0010(10)
  .0050(10)
  C4  .0440(10)
  .061(2)  .0410(10)
  -.0050(10)
  -.0060(10)
  .0010(10)
  C5  .0460(10)
  .0590(10)
  .0380(10)
  .0040(10)
  -.0070(10)
  .0100(10)
  C6  .0430(10)
  .0530(10)
  .066(2)  .0100(10)
  .0050(10)
  .0030(10)
  C7  .0440(10)
  .0540(10)
  .0430(10)
  -.0040(10)
  .0120(10)
  -.0100(10)
  C8  .0430(10)
  .0420(10)
  .0360(10)
  -.0040(10)
  .0030(10)
  -.0060(10)
  C9  .0490(10)
  .0430(10)
  .0330(10)
  .0000(10)
  .0030(10)
  .0080(10)
  C10  .0450(10)
  .064(2)  .0360(10)
  -.0090(10)
  .0080(10)
  .0030(10)
  C11  .0400(10)
  .0420(10)
  .0490(10)
  .0020(10)
  .0050(10)
  .0000(10)
  C12  .0360(10)
  .0540(10)
  .048(2)  -.0020(10)
  .0080(10)
  -.0010(10)
  C13  .0300(10)
  .0440(10)
  .0440(10)
  -.0012(9)  .0050(10)
  .0040(10)
  C14  .0410(10)
  .0450(10)
  .0440(10)
  -.0050(10)
  .0010(10)
  .0130(10)
  C15  .0380(10)
  .064(2)  .0400(10)
  -.0020(10)
  .0000(10)
  .0100(10)
  C16  .0330(10)
  .0510(10)
  .0500(10)
  -.0020(10)
  .0000(10)
  -.0020(10)
  C17  .0500(10)
  .0370(10)
  .056(2)  -.0020(10)
  -.0080(10)
  .0080(10)
  C18  .0450(10)
  .0500(10)
  .0430(10)
  -.0010(10)
  -.0040(10)
  .0090(10)
  C19  .053(2)  .061(2)  .057(2)  -.0020(10)
  -.0110(10)
  -.002(2)
  C20  .058(2)  .057(2)  .065(2)  -.0190(10)
  -.003(2)  .0120(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C12 . . 1.220(3) no
  N1 C19 . . 1.143(4) no
  C1 C2 . . 1.542(3) no
  C1 C8 . . 1.535(3) no
  C1 C9 . . 1.531(3) no
  C1 C11 . . 1.548(3) no
  C2 C3 . . 1.529(3) no
  C2 H1 . .  .95 no
  C2 H2 . .  .95 no
  C3 C4 . . 1.538(3) no
  C3 C10 . . 1.534(4) no
  C3 C20 . . 1.523(4) no
  C4 C5 . . 1.535(4) no
  C4 H3 . .  .95 no
  C4 H4 . .  .95 no
  C5 C6 . . 1.521(4) no
  C5 C9 . . 1.535(4) no
  C5 H5 . .  .95 no
  C6 C7 . . 1.540(4) no
  C6 H6 . .  .95 no
  C6 H7 . .  .95 no
  C7 C8 . . 1.536(4) no
  C7 C10 . . 1.525(4) no
  C7 H8 . .  .95 no
  C8 H9 . .  .95 no
  C8 H10 . .  .95 no
  C9 H11 . .  .95 no
  C9 H12 . .  .95 no
  C10 H13 . .  .95 no
  C10 H14 . .  .95 no
  C11 C12 . . 1.509(4) no
  C11 H15 . .  .95 no
  C11 H16 . .  .95 no
  C12 C13 . . 1.497(4) no
  C13 C14 . . 1.389(4) no
  C13 C18 . . 1.401(4) no
  C14 C15 . . 1.372(4) no
  C14 H17 . .  .95 no
  C15 C16 . . 1.390(4) no
  C15 H18 . .  .95 no
  C16 C17 . . 1.396(4) no
  C16 C19 . . 1.437(4) no
  C17 C18 . . 1.363(4) no
  C17 H19 . .  .95 no
  C18 H20 . .  .95 no
  C20 H21 . .  .95 no
  C20 H22 . .  .95 no
  C20 H23 . .  .95 no
_cod_database_code 2007164