#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010362.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_2010362
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  107
_journal_page_last  109
_publ_section_title
;
 7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
;
loop_
_publ_author_name
  ' Jasinski, Jerry P. '
  ' Woudenberg,  Richard C.'
_chemical_formula_moiety  'C14 H15 N1 O2'
_chemical_formula_sum            'C14 H15 N O2'
_[local]_cod_chemical_formula_sum_orig 'C14 H15 N1 O2'
_chemical_formula_weight  229.28
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,  +z'
_cell_length_a  8.779(2)
_cell_length_b  22.042(5)
_cell_length_c  6.043(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1169.3(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.302
_diffrn_ambient_temperature  23.0
_refine_ls_R_factor_obs  0.037
_refine_ls_wR_factor_obs  0.043
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
  O1 0.2319(2) -0.10595(8) 0.5582 0.0534 Uij ? ?
  O11 0.2680(3) -0.19865(10) 0.6869(6) 0.0725 Uij ? ?
  N15 0.1145(3) 0.09310(10)
  0.3119(6) 0.0514 Uij ? ?
  C2 0.3029(4) -0.16260(10)
  0.5444(8) 0.0511 Uij ? ?
  C3 0.4068(3) -0.17080(10)
  0.3678(7) 0.0500 Uij ? ?
  C4 0.4356(3) -0.12640(10)
  0.2194(7) 0.0442 Uij ? ?
  C5 0.3771(4) -0.02030(10)
  0.0852(7) 0.0487 Uij ? ?
  C6 0.2976(4) 0.03210(10)
  0.1102(7) 0.0514 Uij ? ?
  C7 0.1944(3) 0.04040(10)
  0.2869(7) 0.0436 Uij ? ?
  C8 0.1772(4) -0.00780(10)
  0.4373(7) 0.0458 Uij ? ?
  C9 0.2584(3) -0.06070(10)
  0.4061(6) 0.0421 Uij ? ?
  C10 0.3600(3) -0.06900(10)
  0.2328(7) 0.0422 Uij ? ?
  C12 0.4988(5) -0.2273(2) 0.3239(9) 0.0680 Uij ? ?
  C13 0.5771(7) -0.2129(2) 0.1040(10)
  0.1145 Uij ? ?
  C14 0.5500(5) -0.1469(2) 0.0525(9) 0.0615 Uij ? ?
  C16 0.1338(6) 0.1432(2) 0.1601(9) 0.0643 Uij ? ?
  C17 0.0074(5) 0.1003(2) 0.4893(9) 0.0623 Uij ? ?
  H5 0.434(4) -0.0260(10)
  -0.040(7) 0.070(10)
  Uij ? ?
  H6 0.316(4) 0.0620(10)
  0.011(7) 0.060(10) Uij ? ?
  H8 0.096(3) -0.0050(10)
  0.564(6) 0.056(8) Uij ? ?
  H12A 0.594(5) -0.230(2) 0.451(8) 0.100(10)
  Uij ? ?
  H12B 0.437(4) -0.261(2) 0.297(7) 0.070(10)
  Uij ? ?
  H14A 0.513(5) -0.137(2) -0.087(8) 0.100(10)
  Uij ? ?
  H14B 0.639(5) -0.125(2) 0.078(9) 0.100(10)
  Uij ? ?
  H16A 0.046(4) 0.1720(10)
  0.189(7) 0.070(10)
  Uij ? ?
  H16B 0.118(6) 0.130(2) 0.010(10)
  0.11(2) Uij ? ?
  H16C 0.238(5) 0.157(2) 0.158(8) 0.100(10)
  Uij ? ?
  H17A -0.054(4) 0.135(2) 0.482(7) 0.080(10)
  Uij ? ?
  H17B 0.068(7) 0.098(2) 0.640(10)
  0.15(2) Uij ? ?
  H17C -0.073(5) 0.067(2) 0.486(9) 0.100(10)
  Uij ? ?
  H13A 0.671(5) -0.224(2) 0.065(10) 0.100(10)
  Uij ? ?
  H13B 0.5486 -0.2479 -0.0264 0.3220 Uij ? ?
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 0.0590(10)
  0.0460(10)
  0.0560(10)
  0.0003(9) 0.0110(10)
  0.0150(10)
  O11 0.083(2) 0.0550(10)
  0.080(2) 0.0000(10)
  0.011(2) 0.0280(10)
  N15 0.054(2) 0.0420(10)
  0.058(2) 0.0030(10)
  0.0030(10)
  0.0070(10)
  C2 0.054(2) 0.041(2) 0.058(2) -0.0050(10)
  -0.004(2) 0.011(2)
  C3 0.048(2) 0.040(2) 0.063(2) -0.0010(10)
  -0.001(2) 0.006(2)
  C4 0.0390(10)
  0.0460(10)
  0.047(2) -0.0050(10)
  -0.005(2) -0.002(2)
  C5 0.049(2) 0.051(2) 0.046(2) -0.0070(10)
  0.010(2) 0.004(2)
  C6 0.054(2) 0.046(2) 0.054(2) -0.0060(10)
  0.005(2) 0.014(2)
  C7 0.045(2) 0.0410(10)
  0.045(2) -0.0080(10)
  -0.005(2) 0.0050(10)
  C8 0.048(2) 0.047(2) 0.043(2) -0.0050(10)
  0.001(2) 0.003(2)
  C9 0.043(2) 0.0400(10)
  0.043(2) -0.0080(10)
  -0.001(2) 0.0090(10)
  C10 0.040(2) 0.042(2) 0.045(2) -0.0060(10)
  -0.001(2) 0.0000(10)
  C12 0.070(2) 0.046(2) 0.088(3) 0.008(2) -0.002(2) -0.001(2)
  C13 0.140(5) 0.069(3) 0.134(5) 0.046(3) 0.067(4) 0.024(3)
  C14 0.058(2) 0.058(2) 0.069(3) 0.004(2) 0.005(2) -0.004(2)
  C16 0.075(3) 0.049(2) 0.068(3) 0.004(2) -0.005(2) 0.016(2)
  C17 0.061(2) 0.064(2) 0.062(2) 0.011(2) 0.006(2) -0.003(2)
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 C2 ? ? 1.397(3) yes
  O1 C9 ? ? 1.377(3) yes
  O11 C2 ? ? 1.212(4) yes
  N15 C7 ? ? 1.365(4) yes
  N15 C16 ? ? 1.446(4) yes
  N15 C17 ? ? 1.434(5) yes
  C2 C3 ? ? 1.416(5) yes
  C3 C4 ? ? 1.351(4) yes
  C3 C12 ? ? 1.507(4) yes
  C4 C10 ? ? 1.432(4) yes
  C4 C14 ? ? 1.493(5) yes
  C5 C6 ? ? 1.357(4) yes
  C5 C10 ? ? 1.403(4) yes
  C6 C7 ? ? 1.412(4) yes
  C7 C8 ? ? 1.407(4) yes
  C8 C9 ? ? 1.379(4) yes
  C9 C10 ? ? 1.388(4) yes
  C12 C13 ? ? 1.530(7) yes
  C13 C14 ? ? 1.507(6) yes
_cod_database_code 2010362