#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010266
loop_
_publ_author_name
'Díaz, E.'
'Fuentes Benitez, A.F.'
'Villafranca, E.V.'
'Jankowski, C.K.'
_publ_section_title
;
 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-2(5H)-furanone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2030
_journal_page_last               2032
_journal_paper_doi               10.1107/S0108270194003501
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H20 O2'
_chemical_formula_weight         220.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 118.3(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.828(2)
_cell_length_b                   10.284(2)
_cell_length_c                   11.790(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      12.05
_cell_measurement_theta_min      6.06
_cell_volume                     1263(4)
_diffrn_measurement_device       'Siemens P3/F'
_diffrn_measurement_method       2\q:\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1488
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.60
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1233
_refine_ls_R_factor_obs          0.081
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1233
_reflns_number_total             1302
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            cr1103.cif
_cod_data_source_block           cr1103a
_cod_original_cell_volume        1262.72
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010266
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .8352(3) .0102(3) .4146(3) .054(2)
O(2) .8354(4) -.1504(4) .2873(4) .081(2)
C(2) .8309(5) -.1170(5) .3813(5) .056(3)
C(3) .8203(5) -.1959(5) .4802(5) .051(3)
C(4) .8178(5) -.1165(5) .5679(5) .047(2)
C(5) .8281(5) .0219(5) .5335(4) .045(2)
C(6) .8122(6) -.3408(5) .4713(6) .073(3)
C(1') .6040(5) .1079(4) .4289(4) .043(2)
C(2') .7248(5) .1155(4) .5227(4) .040(2)
C(3') .7719(5) .2210(5) .6266(5) .050(2)
C(4') .6595(6) .2940(6) .6225(7) .090(4)
C(5') .5568(7) .3241(6) .4971(7) .100(4)
C(6') .5026(5) .2057(5) .4133(5) .066(3)
C(7') .5509(5) .0046(5) .3267(5) .056(2)
C(8') .8649(5) .3125(5) .6108(5) .067(3)
C(9') .8427(7) .1593(6) .7602(5) .087(4)
H(1) .8110(10) -.1440(10) .6420(10) .06
H(2) .9020(10) .0620(10) .6030(10) .06
H(3) .8170(10) -.3690(10) .3960(10) .06
H(4) .7320(10) -.3690(10) .4660(10) .06
H(5) .8820(10) -.3780(10) .5470(10) .06
H(6) .6910(10) .3740(10) .6680(10) .06
H(7) .6250(10) .2420(10) .6660(10) .06
H(8) .4890(10) .3660(10) .5070(10) .06
H(9) .5890(10) .3830(10) .4550(10) .06
H(11) .4430(10) .1650(10) .4350(10) .06
H(10) .4590(10) .2330(10) .3250(10) .06
H(12) .6180(10) -.0560(10) .3390(10) .06
H(13) .5190(10) .0440(10) .2430(10) .06
H(14) .4830(10) -.0400(10) .3320(10) .06
H(15) .8220(10) .3530(10) .5270(10) .06
H(16) .9380(10) .2640(10) .6190(10) .06
H(17) .8930(10) .3780(10) .6160(10) .06
H(18) .9160(10) .1120(10) .7670(10) .06
H(19) .7860(10) .1010(10) .7730(10) .06
H(20) .8710(10) .2260(10) .8250(10) .06
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) O(1) C(5) 110.4(4) yes
O(1) C(2) C(3) 107.9(5) yes
C(2) C(3) C(4) 108.6(5) yes
C(4) C(3) C(6) 130.0(6) yes
O(1) C(5) C(4) 103.4(4) yes
C(4) C(5) C(2') 117.4(5) yes
C(2') C(1') C(7') 125.7(5) yes
C(5) C(2') C(1') 122.6(4) yes
C(1') C(2') C(3') 123.2(5) yes
C(2') C(3') C(8') 110.5(5) yes
C(2') C(3') C(9') 110.2(4) yes
C(8') C(3') C(9') 107.9(4) yes
C(4') C(5') C(6') 113.0(5) yes
O(1) C(2) O(2) 122.4(6) yes
O(2) C(2) C(3) 129.7(5) yes
C(2) C(3) C(6) 121.4(6) yes
C(3) C(4) C(5) 109.8(5) yes
O(1) C(5) C(2') 112.7(3) yes
C(2') C(1') C(6') 122.7(4) yes
C(6') C(1') C(7') 111.6(4) yes
C(5) C(2') C(3') 114.2(4) yes
C(2') C(3') C(4') 110.2(4) yes
C(4') C(3') C(8') 111.4(5) yes
C(4') C(3') C(9') 106.5(6) yes
C(3') C(4') C(5') 116.4(7) yes
C(1') C(6') C(5') 113.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.360(6) yes
O(2) C(2) 1.185(9) yes
C(3) C(4) 1.329(8) yes
C(4) C(5) 1.501(7) yes
C(1') C(2') 1.331(6) yes
C(1') C(7') 1.502(7) yes
C(3') C(4') 1.510(10) yes
C(3') C(9') 1.528(7) yes
C(5') C(6') 1.507(8) yes
O(1) C(5) 1.449(7) yes
C(2) C(3) 1.474(9) yes
C(3) C(6) 1.494(7) yes
C(5) C(2') 1.513(7) yes
C(1') C(6') 1.508(8) yes
C(2') C(3') 1.530(6) yes
C(3') C(8') 1.524(9) yes
C(4') C(5') 1.434(8) yes
