#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/88/2008894.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_2008894
loop_
_publ_author_name
'Jeyakanthan, J.'
'Shanmuga Sundara Raj, S.'
'Velmurugan, D.'
'Hoong-Kun Fun'
'Murugan, P.'
_publ_section_title
;
 Two tetramethylxanthenediones
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1515
_journal_page_last               1517
_journal_paper_doi               10.1107/S0108270199006393
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C17 H22 O3'
_chemical_formula_weight         274.35
_chemical_name_systematic
;
1,2,3,4,5,6,7,8-octahydro-3,3,6,6-tetramethylxanthen-1,8-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                110.784(10)
_cell_angle_beta                 96.074(11)
_cell_angle_gamma                101.302(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1458(8)
_cell_length_b                   9.7690(12)
_cell_length_c                   11.886(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      9.07
_cell_volume                     746.65(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1997)'
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4130
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.011(5)
_refine_ls_extinction_method     'SHELXTL (Siemens, 1996)'
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.139
_refine_ls_wR_factor_obs         0.123
_reflns_number_observed          2301
_reflns_number_total             3333
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1174.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0772P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        746.6(2)
_cod_database_code               2008894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.7852(2) 0.5061(2) 0.28029(12) 0.0761(4) Uani d . 1 . O
O2 0.5975(2) 0.02904(13) -0.13310(11) 0.0615(3) Uani d . 1 . O
C1 0.2370(2) 0.5633(2) 0.19326(11) 0.0397(3) Uani d . 1 . C
H1A 0.1003(2) 0.5236(2) 0.19037(11) 0.048 Uiso calc R 1 . H
H1B 0.2473(2) 0.6417(2) 0.16034(11) 0.048 Uiso calc R 1 . H
C1a 0.3158(2) 0.43922(14) 0.11492(11) 0.0342(3) Uani d . 1 . C
C2 0.3449(2) 0.6334(2) 0.32762(12) 0.0399(3) Uani d . 1 . C
C3 0.5637(2) 0.6611(2) 0.32900(13) 0.0483(4) Uani d . 1 . C
H3A 0.6029(2) 0.7417(2) 0.30013(13) 0.058 Uiso calc R 1 . H
H3B 0.6316(2) 0.6956(2) 0.41301(13) 0.058 Uiso calc R 1 . H
C4 0.6265(2) 0.5252(2) 0.25217(13) 0.0446(4) Uani d . 1 . C
C4a 0.4923(2) 0.41779(15) 0.13936(11) 0.0368(3) Uani d . 1 . C
C5 0.4407(2) 0.0591(2) -0.14490(13) 0.0402(3) Uani d . 1 . C
C5a 0.4023(2) 0.19178(15) -0.05267(12) 0.0363(3) Uani d . 1 . C
C6 0.2837(2) -0.0356(2) -0.25656(12) 0.0421(3) Uani d . 1 . C
H6A 0.2961(2) -0.1390(2) -0.28518(12) 0.051 Uiso calc R 1 . H
H6B 0.3055(2) 0.0013(2) -0.32104(12) 0.051 Uiso calc R 1 . H
C7 0.0753(2) -0.03632(15) -0.23626(11) 0.0365(3) Uani d . 1 . C
C8 0.0637(2) 0.12882(15) -0.17382(12) 0.0377(3) Uani d . 1 . C
H8A 0.0628(2) 0.17465(15) -0.23407(12) 0.045 Uiso calc R 1 . H
H8B -0.0575(2) 0.12960(15) -0.14408(12) 0.045 Uiso calc R 1 . H
C8a 0.2284(2) 0.22124(14) -0.06957(11) 0.0341(3) Uani d . 1 . C
C9 0.5590(2) 0.2886(2) 0.05666(13) 0.0420(3) Uani d . 1 . C
H9A 0.5931(2) 0.2281(2) 0.10128(13) 0.050 Uiso calc R 1 . H
H9B 0.6741(2) 0.3274(2) 0.02980(13) 0.050 Uiso calc R 1 . H
O10 0.18044(13) 0.34485(10) 0.01077(8) 0.0396(3) Uani d . 1 . O
C11 0.2960(3) 0.7845(2) 0.39244(14) 0.0592(5) Uani d . 1 . C
H11A 0.3678(14) 0.8314(7) 0.4752(4) 0.089 Uiso calc R 1 . H
H11B 0.1592(4) 0.7671(2) 0.3932(10) 0.089 Uiso calc R 1 . H
H11C 0.3302(16) 0.8498(5) 0.3496(7) 0.089 Uiso calc R 1 . H
C12 0.2835(2) 0.5277(2) 0.39299(14) 0.0554(4) Uani d . 1 . C
H12A 0.3504(13) 0.5734(6) 0.4769(3) 0.083 Uiso calc R 1 . H
H12B 0.3156(16) 0.4334(5) 0.3531(7) 0.083 Uiso calc R 1 . H
H12C 0.1458(4) 0.5097(11) 0.3901(10) 0.083 Uiso calc R 1 . H
C13 -0.0660(2) -0.1106(2) -0.35978(12) 0.0512(4) Uani d . 1 . C
H13A -0.0583(12) -0.2132(4) -0.3995(5) 0.077 Uiso calc R 1 . H
H13B -0.0321(11) -0.0556(8) -0.4106(4) 0.077 Uiso calc R 1 . H
H13C -0.1961(3) -0.1097(12) -0.34669(15) 0.077 Uiso calc R 1 . H
C14 0.0221(2) -0.1254(2) -0.15619(13) 0.0444(4) Uani d . 1 . C
H14A 0.0322(14) -0.2273(4) -0.1961(5) 0.067 Uiso calc R 1 . H
H14B -0.1088(5) -0.1264(10) -0.1440(8) 0.067 Uiso calc R 1 . H
H14C 0.1095(9) -0.0783(7) -0.0783(4) 0.067 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1a C1 C2 112.53(11) ?
C4a C1a O10 122.81(11) yes
C4a C1a C1 126.18(12) yes
O10 C1a C1 111.01(11) ?
C12 C2 C3 110.28(13) ?
C12 C2 C11 109.40(13) yes
C3 C2 C11 109.39(13) ?
C12 C2 C1 110.34(12) ?
C3 C2 C1 108.40(11) ?
C11 C2 C1 109.00(12) ?
C4 C3 C2 114.57(12) ?
O1 C4 C4a 120.70(14) ?
O1 C4 C3 121.45(13) ?
C4a C4 C3 117.82(12) ?
C1a C4a C4 118.69(12) ?
C1a C4a C9 122.82(12) ?
C4 C4a C9 118.48(12) ?
O2 C5 C5a 120.62(13) ?
O2 C5 C6 121.11(13) ?
C5a C5 C6 118.23(12) ?
C8a C5a C5 118.70(12) ?
C8a C5a C9 122.71(12) ?
C5 C5a C9 118.59(12) ?
C5 C6 C7 115.07(11) ?
C14 C7 C13 109.28(12) yes
C14 C7 C6 109.51(12) ?
C13 C7 C6 109.77(11) ?
C14 C7 C8 110.80(11) ?
C13 C7 C8 109.09(11) ?
C6 C7 C8 108.38(11) ?
C8a C8 C7 112.89(11) ?
C5a C8a O10 122.84(11) ?
C5a C8a C8 125.99(12) ?
O10 C8a C8 111.17(11) ?
C4a C9 C5a 110.51(11) yes
C8a O10 C1a 118.27(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . 1.217(2) yes
O2 C5 . 1.219(2) yes
C1 C1a . 1.494(2) ?
C1 C2 . 1.540(2) ?
C1a C4a . 1.338(2) y
C1a O10 . 1.3802(15) yes
C2 C12 . 1.526(2) ?
C2 C3 . 1.530(2) ?
C2 C11 . 1.532(2) ?
C3 C4 . 1.503(2) ?
C4 C4a . 1.467(2) y
C4a C9 . 1.497(2) yes
C5 C5a . 1.467(2) y
C5 C6 . 1.511(2) ?
C5a C8a . 1.340(2) y
C5a C9 . 1.497(2) yes
C6 C7 . 1.533(2) ?
C7 C14 . 1.530(2) ?
C7 C13 . 1.531(2) ?
C7 C8 . 1.541(2) ?
C8 C8a . 1.489(2) ?
C8a O10 . 1.3786(15) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 634868
