#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010300.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_2010300
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2025
_journal_page_last  2027
_publ_section_title
;
2,2-Dimethyl-5-(N,N-dimethylamino)indan-1,3-dione
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
_[local]_cod_cif_authors_sg_Hall '-P 2y1'
loop_
_publ_author_name
  'Garcia, J.G.'
  'Enas, J.D.'
  'Fronczek, F.R.'
_chemical_formula_sum  'C13 H15 N O2'
_chemical_formula_weight  217.3
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,-y,-z'
  '-x,1/2+y,-z'
_cell_length_a  8.7031(8)
_cell_length_b  7.3745(3)
_cell_length_c  9.1677(4)
_cell_angle_alpha  90.
_cell_angle_beta  97.694(5)
_cell_angle_gamma  90.
_cell_volume  583.10(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.237
_refine_ls_R_factor_obs  0.044
_refine_ls_wR_factor_obs  0.068
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O1 .1879(2) .25 .06960(10)
  O2 -.04890(10)
  .25 .50320(10)
  N .55330(10)
  .25 .74040(10)
  C1 .1661(2) .25 .1980(2)
  C2 .2845(2) .25 .32720(10)
  C3 .4464(2) .25 .3378(2)
  C4 .5338(2) .25 .4742(2)
  C5 .4645(2) .25 .60610(10)
  C6 .30100(10)
  .25 .59380(10)
  C7 .21620(10)
  .25 .4562(2)
  C8 .0454(2) .25 .4176(2)
  C9 .0062(2) .25 .2504(2)
  C10 -.08520(10)
  .0804(2) .19820(10)
  C11 .7208(2) .25 .7542(2)
  C12 .4846(2) .25 .8738(2)
  H3 .494(2) .25 .247(2)
  H4 .649(2) .25 .474(2)
  H6 .242(2) .25 .677(2)
  H10a -.1870(10)
  .080(3) .2401(9)
  H10b -.0320(10)
  -.027(3) .2340(10)
  H10c -.1000(10)
  .082(3) .0870(10)
  H11a .7623 .2316 .8543
  H11b .7557 .3631 .7216
  H11c .7544 .1552 .6958
  H12a .5604 .2177 .9539
  H12b .4021 .1647 .8659
  H12c .4455 .3675 .8900
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 C1 . . 1.217(2) yes
  O2 C8 . . 1.210(2) yes
  N C5 . . 1.363(2) yes
  N C11 . . 1.447(2) yes
  N C12 . . 1.432(2) yes
  C1 C2 . . 1.462(2) yes
  C1 C9 . . 1.532(2) yes
  C2 C3 . . 1.399(2) yes
  C2 C7 . . 1.393(2) yes
  C3 C4 . . 1.374(2) yes
  C4 C5 . . 1.422(2) yes
  C5 C6 . . 1.412(2) yes
  C6 C7 . . 1.373(2) yes
  C7 C8 . . 1.482(2) yes
  C8 C9 . . 1.525(2) yes
  C9 C10 . . 1.525(2) yes
_cod_database_code 2010300