#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005050.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_2005050
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1537
_journal_page_last    	1539
_publ_section_title
;
Photochromic Pyrido-Annelated 2,2-Dimethylchromene
;
_chemical_formula_moiety    	'C14 H13 N O , H2 O'
_chemical_formula_sum    	'C14 H15 N O2'
_chemical_formula_structural    	'C14 H15 N O2'
_chemical_formula_analytical    	'C14 H15 N O2'
_chemical_formula_weight    	229.28
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
_cell_length_a    	23.123(4)
_cell_length_b    	11.484(2)
_cell_length_c    	9.2200(10)
_cell_angle_alpha    	90.00
_cell_angle_beta    	95.05(3)
_cell_angle_gamma    	90.00
_cell_volume    	2438.8(7)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.249
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 d 0.13782(7) 0.3792(2) -0.5006(2) 5.10(6)
N1 d 0.37017(10) 0.4032(2) -0.3021(3) 5.53(7)
C1 d 0.09437(11) 0.3439(2) -0.4023(3) 5.01(8)
C2 d 0.11662(13) 0.2425(3) -0.3133(3) 5.66(8)
C3 d 0.17315(13) 0.2287(3) -0.2759(3) 5.29(8)
C4 d 0.21455(11) 0.3095(2) -0.3308(3) 3.95(7)
C5 d 0.19473(10) 0.3808(2) -0.4437(3) 3.86(7)
C6 d 0.23234(12) 0.4556(2) -0.5143(3) 4.46(7)
C7 d 0.28952(12) 0.4602(2) -0.4667(3) 4.48(7)
C8 d 0.31239(11) 0.3916(2) -0.3474(3) 4.15(7)
C9 d 0.27493(11) 0.3148(2) -0.2792(3) 4.08(7)
C10 d 0.30027(14) 0.2458(3) -0.1635(3) 5.49(8)
C11 d 0.3584(2) 0.2592(3) -0.1203(4) 6.52(10)
C12 d 0.39126(15) 0.3392(3) -0.1903(3) 6.07(9)
C13 d 0.0828(2) 0.4479(3) -0.3066(5) 6.95(10)
C14 d 0.04104(15) 0.3123(4) -0.5049(5) 6.81(10)
OW d 0.46867(12) 0.5390(3) -0.3869(3) 7.64(8)
H2 . 0.085(2) 0.186(4) -0.249(5) .
H3 . 0.188(2) 0.166(3) -0.190(4) .
H6 . 0.215(1) 0.503(2) -0.602(3) .
H7 . 0.318(1) 0.518(3) -0.515(3) .
H10 . 0.274(1) 0.189(3) -0.096(3) .
H11 . 0.375(2) 0.222(3) -0.035(4) .
H12 . 0.435(1) 0.345(2) -0.158(3) .
H13 . 0.066(1) 0.512(3) -0.375(3) .
H131 . 0.117(2) 0.474(3) -0.235(4) .
H132 . 0.052(1) 0.418(2) -0.229(3) .
H14 . 0.030(1) 0.379(3) -0.560(4) .
H141 . 0.009(2) 0.295(3) -0.445(4) .
H142 . 0.049(1) 0.241(3) -0.562(4) .
HW1 . 0.440(2) 0.502(4) -0.388(5) .
HW2 . 0.491(3) 0.539(5) -0.307(3) .