#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002969.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_2002969
loop_
_publ_author_name
'Jerry P. Jasinski'
'Richard C. Woudenberg'
_publ_section_title
;
 7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               109
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H15 N1 O2'
_chemical_formula_sum            'C14 H15 N O2'
_chemical_formula_weight         229.28
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.937(8)
_cell_length_b                   15.327(3)
_cell_length_c                   6.924(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      10.6
_cell_volume                     2328(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.400
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C14 H15 N1 O2'
_cod_database_code               2002969
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
'1/2-x,1/2+y,   +z'
'   +x,1/2-y,1/2+z'
'1/2+x,   +y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O1 .08244(8) .0582(1) .1897(3) 3.9(1)
O11 .1810(1) .0276(2) .1876(3) 5.8(1)
N15 -.1296(1) .1185(2) .2422(4) 4.7(1)
C2 .1393(1) .0603(2) .1008(4) 3.9(3)
C3 .1420(1) .1024(2) -.0832(4) 3.5(1)
C4 .0922(1) .1375(2) -.1654(4) 3.2(1)
C5 -.0200(1) .1692(2) -.1443(5) 3.7(2)
C6 -.0737(1) .1645(2) -.0420(5) 3.9(2)
C7 -.0763(1) .1235(2) .1393(4) 3.5(1)
C8 -.0217(1) .0886(2) .2136(5) 3.5(1)
C9 .0309(1) .0939(2) .1071(4) 3.1(1)
C10 .0338(1) .1340(2) -.0738(4) 3.1(1)
C12 .1988(2) .1166(3) -.1989(5) 4.7(2)
C13 .1757(2) .1675(4) -.3748(7) 6.0(2)
C14 .1074(2) .1794(3) -.3546(6) 5.1(2)
C16 -.1857(2) .1514(4) .1609(8) 6.0(2)
C17 -.1308(2) .0832(3) .4343(6) 5.4(2)
H5 -.019(7) .198(2) -.261(4) 3.7(7)
H6 -.109(1) .190(3) -.094(4) 3.3(6)
H8 -.023(1) .060(2) .336(4) 3.5(6)
H12A .216(1) .062(2) -.238(4) 4.6(7)
H12B .229(2) .159(2) -.126(5) 8(1)
H13A .184(2) .142(3) -.488(8) 12(1)
H13B .196(2) .216(3) -.389(6) 10(1)
H14A .080(2) .165(3) -.456(6) 9(1)
H14B .097(1) .235(3) -.352(5) 6(1)
H16A -.183(2) .209(3) .145(6) 9(1)
H16B -.190(2) .127(3) .030(7) 10(1)
H16C -.218(2) .137(2) .253(6) 8(1)
H17A -.176(2) .081(3) .475(7) 12(1)
H17B -.118(2) .026(3) .434(6) 8(1)
H17C -.111(3) .115(5) .52(1) 16(1)
