#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004948.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_2004948
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1452
_journal_page_last    	1454
_publ_section_title
;
\b-Isopipitzol
;
_chemical_formula_iupac    	'C15 H20 O3'
_chemical_formula_moiety    	'C15 H20 O3'
_chemical_formula_sum    	'C15 H20 O3'
_chemical_formula_weight    	248.3
_symmetry_cell_setting    	Orthorhombic
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_[local]_cod_cif_authors_sg_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
1/2-X,-Y,1/2+Z
-X,1/2+Y,1/2-Z
1/2+X,1/2-Y,-Z
-X,-Y,-Z
1/2+X,Y,1/2-Z
X,1/2-Y,1/2+Z
1/2-X,1/2+Y,Z

_[local]_cod_error_flag warnings
_[local]_cod_error_source upstream
_[local]_cod_error_description
;The spacegroup determined from the symmetry operators does not
match the spacegroup provided in the originl CIF.
;

_[local]_cod_depositor_comments
;The spacegroup determined from the symmetry operators does not
match the spacegroup provided in the originl CIF.

Saulius Gra\<zulis
2009.05.16
;
_cell_length_a    	6.752(1)
_cell_length_b    	12.440(1)
_cell_length_c    	16.251(1)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	1365.1(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.208
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 0.7341(7) 0.2209(3) 0.6747(3) 0.040(1)
C2 0.5083(8) 0.2024(4) 0.7019(3) 0.047(2)
C3 0.5201(8) 0.1170(4) 0.7745(3) 0.050(2)
C4 0.4334(10) 0.1488(6) 0.8590(4) 0.077(2)
C5 0.5565(12) 0.0984(5) 0.9285(3) 0.079(3)
C6 0.7724(12) 0.1454(4) 0.9306(3) 0.066(2)
C7 0.8219(8) 0.1725(3) 0.8428(3) 0.044(1)
C8 0.8704(8) 0.2701(3) 0.8163(3) 0.047(2)
O8 0.9315(9) 0.3483(3) 0.8687(2) 0.079(2)
C9 0.8355(8) 0.3024(4) 0.7305(3) 0.044(1)
O9 0.8737(7) 0.3943(3) 0.7084(2) 0.064(1)
C10 0.8194(7) 0.1136(3) 0.6980(3) 0.039(1)
O10 0.9167(6) 0.0553(3) 0.6540(2) 0.056(1)
C11 0.7428(8) 0.0918(3) 0.7828(3) 0.041(1)
C12 0.9107(15) 0.0693(6) 0.9728(4) 0.092(3)
C13 0.7657(10) 0.2527(4) 0.5847(3) 0.060(2)
C14 0.3938(10) 0.1505(6) 0.6318(4) 0.079(2)
C15 0.4091(10) 0.3081(5) 0.7235(5) 0.077(2)
H3 0.4369 0.0574 0.7597 0.060
H4A 0.2993 0.1237 0.8628 0.060
H4B 0.4357 0.2257 0.8644 0.060
H5A 0.4930 0.1129 0.9801 0.060
H5B 0.5635 0.0222 0.9200 0.060
H6 0.7848 0.2097 0.9628 0.060
H8A 0.93161(86) 0.41976(21) 0.83975(29) 0.060
H11A 0.7767 0.0209 0.8012 0.060
H12A 1.0416 0.0993 0.9734 0.060
H12B 0.9125 0.0021 0.9437 0.060
H12C 0.8667 0.0575 1.0282 0.060
H13A 0.7018 0.2013 0.5495 0.060
H13B 0.9050 0.2541 0.5728 0.060
H13C 0.7103 0.3227 0.5752 0.060
H14A 0.4549 0.0834 0.6174 0.060
H14B 0.3945 0.1974 0.5849 0.060
H14C 0.2597 0.1378 0.6489 0.060
H15A 0.4799 0.3419 0.7678 0.060
H15B 0.2749 0.2949 0.7402 0.060
H15C 0.4098 0.3545 0.6763 0.060
_cod_database_code 2004948