#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002023.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_2002023
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 410
_journal_page_last 413
loop_
_publ_author_name
'Kawata, T.'
'Okuda, M.'
'Ohba, S.'
'Umehara, M.'
'Honnami, H.'
'Hishida, S.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C15 H24 O2'
_chemical_formula_weight 236.4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_cell_length_a 12.109(2)
_cell_length_b 10.649(2)
_cell_length_c 10.4070(10)
_cell_angle_alpha 90.0
_cell_angle_beta 98.300(10)
_cell_angle_gamma 90.0
_cell_volume 1327.9(4)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 24
_cell_measurement_theta_min 10
_cell_measurement_theta_max 15
_cell_measurement_temperature 298(2)
_exptl_crystal_description 'Prism'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_min 0.30
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.182
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.071
_exptl_absorpt_correction_type 'integration'
_exptl_absorpt_correction_T_min 0.973
_exptl_absorpt_correction_T_max 0.981
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Rigaku AFC-5 four-circle'
_diffrn_measurement_method '\q-2\q'
_diffrn_reflns_number 3211
_diffrn_reflns_av_R_equivalents 0.019
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 13
_diffrn_standards_number 5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0.990-1.006
_reflns_number_total 3138
_reflns_number_observed 1319
_reflns_observed_criterion |F~o~|>3\s|F~o~|
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.048
_refine_ls_wR_factor_obs 0.050
_refine_ls_goodness_of_fit_obs 1.87
_refine_ls_number_reflns 1319
_refine_ls_number_parameters 251
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '[\s^2^|F~o~|+(0.015|F~o~|^2^)]^-1^'
_refine_ls_shift/esd_max 0.113
_refine_diff_density_max 0.18
_refine_diff_density_min -0.22
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .44710(10)
.1217(2) -.1089(2) .059
O2 .61760(10)
.11280(10)
 .0139(2) .043
C1 .5569(2) .3026(3) -.1053(2) .045
C2 .5232(2) .1940(2) -.0250(2) .043
C3 .4735(2) .2286(3) .0960(3) .052
C4 .5559(2) .2901(3) .2038(3) .050
C5 .5154(3) .2818(3) .3364(3) .075
C6 .5622(4) .1648(5) .3973(4) .136
C7 .6495(3) .1151(3) .3210(3) .070
C8 .6681(2) .2189(3) .2239(3) .049
C9 .7083(2) .1752(2) .0977(2) .042
C10 .7508(2) .2830(3) .0207(3) .051
C11 .6613(2) .3752(3) -.0415(2) .049
C12 .6994(3) .4461(3) -.1552(3) .071
C13 .6618(3) .3679(4) -.2759(3) .094
C14 .5882(3) .2634(3) -.2376(3) .063
C15 .7984(2) .0755(3) .1223(3) .063
H01 .422(2) .052(3) -.063(2) .094
H1 .489(2) .364(2) -.122(2) .048
H31 .408(2) .286(2) .067(2) .060
H32 .446(2) .151(2) .132(2) .056
H4 .570(2) .385(2) .181(2) .053
H51 .543(2) .356(3) .395(3) .101
H52 .437(2) .296(3) .327(2) .085
H61 .498(2) .102(3) .402(3) .124
H62 .593(2) .172(3) .496(3) .108
H71 .716(2) .091(2) .369(2) .072
H72 .619(2) .034(2) .270(2) .077
H8 .724(2) .277(2) .267(2) .048
H101 .813(2) .328(2) .075(2) .063
H102 .787(2) .241(2) -.052(2) .051
H11 .643(2) .439(2) .027(2) .047
H121 .663(2) .534(3) -.169(2) .094
H122 .776(2) .467(2) -.148(2) .073
H131 .726(3) .337(3) -.317(3) .124
H132 .624(2) .416(3) -.353(2) .104
H141 .628(2) .181(2) -.234(2) .067
H142 .520(2) .247(2) -.301(2) .062
H151 .861(2) .106(2) .184(2) .070
H152 .825(2) .048(2) .037(2) .075
H153 .774(2) -.004(2) .169(2) .075