#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003301.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_2003301
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	449
_journal_page_last    	451
_publ_section_title
;
The Diels-Alder Reaction Product of \b-Ionone and Maleic
Anhydride
;
_chemical_formula_sum    	'C17 H22 O4'
_chemical_formula_weight    	290.36
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'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	9.240(2)
_cell_length_b    	10.761(2)
_cell_length_c    	15.217(3)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	1513.1(5)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.275
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	11
_cell_measurement_theta_max    	26
_exptl_absorpt_coefficient_mu    	0.09
_cell_measurement_temperature    	293
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.18
_exptl_crystal_size_mid    	0.15
_exptl_crystal_size_min    	0.14
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colorless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1187
_reflns_number_total    	1169
_reflns_number_observed    	968
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.0
_diffrn_reflns_theta_max    	22.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	98
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<=1
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.039
_refine_ls_wR_factor_obs    	0.045
_refine_ls_goodness_of_fit_obs    	0.884
_refine_ls_number_reflns    	968
_refine_ls_number_parameters    	190
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w=1/(\s^2^F + 0.0029F^2^)'
_refine_ls_shift/esd_max    	0.00
_refine_diff_density_max    	0.12
_refine_diff_density_min    	-0.15
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source
; SHELXTL-Plus (Sheldrick, 1990)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_u_iso_or_equiv
    O1 .1243(4) .3408(3) .9304(2) .060(1)
    O2 .3264(5) .2471(3) .8864(2) .091(1)
    O3 -.0349(4) .4661(3) .9967(2) .071(1)
    O4 -.1278(4) .7074(4) 1.2510(3) .099(2)
    C1 .2646(6) .3049(4) .9427(3) .057(2)
    C2 .3208(5) .3481(4) 1.0303(3) .046(1)
    C3 .4462(4) .4424(4) 1.0201(3) .049(1)
    C4 .4958(5) .4769(4) 1.1129(3) .053(1)
    C5 .3719(4) .5398(4) 1.1654(3) .042(1)
    C6 .2315(4) .5479(3) 1.1046(2) .038(1)
    C7 .1918(4) .4132(3) 1.0729(2) .039(1)
    C8 .0801(5) .4143(4) 1.0011(3) .048(1)
    C9 .2807(4) .6141(3) 1.0197(2) .040(1)
    C10 .3858(5) .5585(4) .9774(3) .047(1)
    C11 .1000(4) .6109(4) 1.1503(3) .046(1)
    C12 .0009(5) .5282(4) 1.2048(3) .053(1)
    C13 -.1124(5) .5940(5) 1.2550(3) .051(1)
    C14 -.2110(5) .5160(5) 1.3100(3) .068(2)
    C15 .4193(5) .6706(4) 1.1928(3) .055(1)
    C16 .3445(5) .4635(4) 1.2511(2) .054(1)
    C17 .2136(6) .7344(4) .9887(3) .061(1)
    H2 .35079(47) .27798(40) 1.06476(26) ?
    H3 .52425(45) .40817(40) .98624(29) ?
    H4A .52754(51) .40416(42) 1.14384(28) ?
    H4B .57587(51) .53351(42) 1.10907(28) ?
    H7 .15621(43) .36641(34) 1.12203(25) ?
    H10 .42306(47) .59004(39) .92294(26) ?
    H11A .03765(42) .64712(37) 1.09637(28) ?
    H11B .14535(42) .67912(37) 1.19527(28) ?
    H12A -.04450(50) .46873(40) 1.16676(31) ?
    H12B .05995(50) .48330(40) 1.24585(31) ?
    H14A -.28077(51) .56744(54) 1.33932(33) ?
    H14B -.26014(51) .45832(54) 1.27222(33) ?
    H14C -.15544(51) .47110(54) 1.35278(33) ?
    H15A .50315(52) .66583(40) 1.22997(29) ?
    H15B .44184(52) .71851(40) 1.14143(29) ?
    H15C .34162(52) .70967(40) 1.22432(29) ?
    H16A .43125(49) .46091(41) 1.28582(25) ?
    H16B .26902(49) .50347(41) 1.28404(25) ?
    H16C .31535(49) .38040(41) 1.23663(25) ?
    H17A .25867(56) .75950(43) .93472(34) ?
    H17B .11160(56) .72390(43) .97950(34) ?
    H17C .22937(56) .79700(43) 1.03267(34) ?
_cod_database_code 2003301