#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011607.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_2011607
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1468
_journal_page_last  1470
_publ_section_title
;
The surprising sp rotameric structure of 9-methyl-9-pivaloylfluorene
;
loop_
_publ_author_name
  'Meyers, Cal Y.'
  'Lutfi, Hisham G.'
  'Varol, Pninit'
  'Hou, Yuqing'
  'Robinson, Paul D.'
_chemical_formula_moiety  ' C19 H20 O1'
_chemical_formula_sum  'C19 H20 O'
_chemical_formula_weight  264.35
_chemical_melting_point  430.5-431.5
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, z'
  '-x, -y, z+1/2'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  13.908(2)
_cell_length_b  15.3513(18)
_cell_length_c  7.1860(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1534.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.144
_diffrn_ambient_temperature  296
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 1.0000  .8478(2)  .6436(5)  .0886(13) Uani d S 1 . . O
  C1  .8178(2)  .67810(19)  .4404(5)  .0664(9) Uani d . 1 . . C
  C2  .7542(2)  .6318(3)  .3297(8)  .0826(11) Uani d . 1 . . C
  C3  .7858(3)  .5753(2)  .1967(6)  .0781(11) Uani d . 1 . . C
  C4  .8814(3)  .56247(18)  .1667(5)  .0649(8) Uani d . 1 . . C
  C4a  .94769(19)  .60772(14)  .2745(3)  .0467(6) Uani d . 1 . . C
  C9 1.0000  .7067(2)  .5121(5)  .0440(8) Uani d S 1 . . C
  C9a  .91558(19)  .66596(15)  .4107(4)  .0463(6) Uani d . 1 . . C
  C10 1.0000  .8074(2)  .5015(5)  .0480(9) Uani d S 1 . . C
  C11 1.0000  .8595(2)  .3169(6)  .0479(8) Uani d S 1 . . C
  C12 1.0000  .8083(3)  .1383(7)  .0763(14) Uani d S 1 . . C
  C13  .9101(4)  .9174(3)  .3204(7)  .1076(15) Uani d . 1 . . C
  C14 1.0000  .6788(3)  .7193(6)  .0649(11) Uani d S 1 . . C
  H1  .7957  .7161  .5316  .080 Uiso calc R 1 . . H
  H2  .6884  .6394  .3466  .099 Uiso calc R 1 . . H
  H3  .7412  .5450  .1251  .094 Uiso calc R 1 . . H
  H4  .9021  .5239  .0753  .078 Uiso calc R 1 . . H
  H12a 1.0000  .8476  .0313  .114 Uiso d S 1 . . H
  H12b  .9441  .7716  .1308  .114 Uiso d . 1 . . H
  H13a  .9060  .9496  .2061  .161 Uiso calc R 1 . . H
  H13b  .9142  .9572  .4231  .161 Uiso calc R 1 . . H
  H13c  .8539  .8816  .3341  .161 Uiso calc R 1 . . H
  H14a 1.0000  .6164  .7241  .097 Uiso d S 1 . . H
  H14b  .9414  .6976  .7742  .097 Uiso d . 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  .177(4)  .0474(15)  .0419(16)  .000  .000  -.0118(14)
  C1  .0621(16)  .0650(16)  .072(2)  -.0028(14)  .0138(16)  .0021(18)
  C2  .0560(15)  .086(2)  .106(3)  -.0162(16)  .001(2)  .016(3)
  C3  .074(2)  .074(2)  .086(3)  -.0242(16)  -.019(2)  .006(2)
  C4  .093(2)  .0470(13)  .0546(17)  -.0134(13)  -.0135(17)  -.0016(13)
  C4a  .0662(14)  .0354(10)  .0386(11)  -.0064(10)  -.0024(12)  .0028(10)
  C9  .056(2)  .0421(15)  .0335(16)  .000  .000  -.0003(15)
  C9a  .0600(14)  .0397(10)  .0392(11)  -.0039(10)  .0031(13)  .0023(10)
  C10  .065(2)  .0432(17)  .0353(16)  .000  .000  -.0030(15)
  C11  .066(2)  .0384(15)  .0397(17)  .000  .000  .0026(15)
  C12  .134(4)  .057(2)  .0380(19)  .000  .000  .005(2)
  C13  .122(3)  .122(3)  .079(3)  .057(3)  .013(3)  .018(3)
  C14  .105(3)  .052(2)  .0375(19)  .000  .000  .0038(17)
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 . 1.195(5) yes
  C1 C2 . 1.386(5) no
  C1 C9a . 1.389(4) no
  C2 C3 . 1.363(6) no
  C3 C4 . 1.362(5) no
  C4 C4a . 1.390(4) no
  C4a C9a . 1.399(4) no
  C4a C4a 2_755 1.455(5) no
  C9 C9a . 1.517(3) no
  C9 C10 . 1.547(5) no
  C9 C14 . 1.549(5) no
  C10 C11 . 1.549(5) no
  C11 C12 . 1.506(6) no
  C11 C13 . 1.534(4) no
_cod_database_code 2011607