#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/07/2010776.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_2010776
loop_
_publ_author_name
'Wang, Qiguang'
'Zhou, Baofan'
'Zhai, Jianjun'
_publ_section_title
;
 Costuslactone B
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              369
_journal_page_last               370
_journal_paper_doi               10.1107/S0108270199015723
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C15 H20 O3'
_chemical_formula_weight         248.31
_chemical_name_common            Costuslactone-B
_chemical_name_systematic
;
3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[1,2-b]furan-2,9-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5530(10)
_cell_length_b                   12.3400(10)
_cell_length_c                   20.875(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1430.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989?)'
_computing_data_reduction        'MolEN (Fair, 1990?)'
_computing_molecular_graphics    'XP (Siemens, 1994?)'
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .949
_diffrn_measured_fraction_theta_max .949
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .003
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2409
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         .138
_refine_diff_density_min         -.137
_refine_ls_extinction_coef       .044(5)
_refine_ls_extinction_method     'SHELX97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0644P)²+0.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .137
_reflns_number_gt                2194
_reflns_number_total             2409
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1253.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.1316P] 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^)+(0.0644P)^2^+0.1316P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010776
_cod_database_fobs_code          2010776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .1530(3) .98913(11) .84433(6) .0505(3) Uani d . 1 . . O
O2 .2772(3) .84783(15) .90175(10) .0757(5) Uani d . 1 . . O
O3 .0377(3) 1.24741(12) .72391(9) .0688(5) Uani d . 1 . . O
C1 -.4442(4) 1.24714(17) .81895(12) .0593(5) Uani d . 1 . . C
H1 -.5488 1.1991 .8176 .050 Uiso d R 1 . . H
C2 -.3663(5) 1.28685(17) .75380(11) .0622(5) Uani d . 1 . . C
H2A -.2974 1.3577 .7565 .050 Uiso d R 1 . . H
H2B -.4707 1.2794 .7227 .050 Uiso d R 1 . . H
C3 -.1630(4) 1.21412(16) .73249(9) .0519(4) Uani d . 1 . . C
C4 -.2205(4) 1.09607(15) .72418(9) .0521(4) Uani d . 1 . . C
C5 -.1687(4) 1.02388(14) .76916(8) .0473(4) Uani d . 1 . . C
H5 -.2065 .9498 .7638 .050 Uiso d R 1 . . H
C6 -.0679(3) 1.05086(13) .83384(8) .0441(4) Uani d . 1 . . C
H6 -.0089 1.1234 .8331 .050 Uiso d R 1 . . H
C7 -.2346(4) 1.02105(15) .89024(8) .0484(4) Uani d . 1 . . C
H7 -.3950 1.0170 .8743 .050 Uiso d R 1 . . H
C8 -.2263(5) 1.10460(18) .94451(9) .0643(6) Uani d . 1 . . C
H8A -.2714 1.0756 .9837 .050 Uiso d R 1 . . H
H8B -.0659 1.1253 .9490 .050 Uiso d R 1 . . H
C9 -.3965(6) 1.2015(2) .93315(12) .0754(7) Uani d . 1 . . C
H9A -.3961 1.2469 .9667 .050 Uiso d R 1 . . H
H9B -.5422 1.1728 .9253 .050 Uiso d R 1 . . H
C10 -.3330(5) 1.26599(16) .87372(11) .0628(5) Uani d . 1 . . C
C11 -.1430(4) .90767(18) .90837(10) .0556(5) Uani d . 1 . . C
H11 -.2097 .8596 .8825 .050 Uiso d R 1 . . H
C12 .1170(4) .90783(17) .88695(10) .0555(5) Uani d . 1 . . C
C13 -.1707(6) .8678(3) .97712(13) .0848(8) Uani d . 1 . . C
H13A -.0702 .9217 1.0079 .050 Uiso d R 1 . . H
H13B -.1405 .8021 .9731 .050 Uiso d R 1 . . H
H13C -.3342 .8778 .9918 .050 Uiso d R 1 . . H
C14 -.3411(7) 1.0670(2) .66214(12) .0821(8) Uani d . 1 . . C
H14A -.3599 .9873 .6574 .050 Uiso d R 1 . . H
H14B -.2442 1.0919 .6331 .050 Uiso d R 1 . . H
H14C -.4931 1.1067 .6627 .050 Uiso d R 1 . . H
C15 -.1267(7) 1.3428(2) .87983(15) .0811(8) Uani d . 1 . . C
H15A -.1010 1.3872 .8482 .050 Uiso d R 1 . . H
H15B -.2049 1.3997 .9138 .050 Uiso d R 1 . . H
H15C -.0217 1.3136 .9007 .050 Uiso d 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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
C12 O1 C6 111.12(15)
C10 C1 C2 126.1(2)
C1 C2 C3 106.68(17)
O3 C3 C4 120.8(2)
O3 C3 C2 122.33(19)
C4 C3 C2 116.8(2)
C5 C4 C14 123.20(19)
C5 C4 C3 121.59(17)
C14 C4 C3 115.21(18)
C4 C5 C6 124.73(15)
O1 C6 C5 109.42(14)
O1 C6 C7 105.39(13)
C5 C6 C7 114.25(15)
C8 C7 C11 114.88(16)
C8 C7 C6 112.69(16)
C11 C7 C6 101.92(16)
C7 C8 C9 112.93(19)
C10 C9 C8 113.0(2)
C1 C10 C15 123.0(2)
C1 C10 C9 120.5(2)
C15 C10 C9 116.2(2)
C12 C11 C13 112.0(2)
C12 C11 C7 104.03(17)
C13 C11 C7 119.5(2)
O2 C12 O1 121.1(2)
O2 C12 C11 129.2(2)
O1 C12 C11 109.63(18)
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 C12 . 1.356(2) ?
O1 C6 . 1.461(2) ?
O2 C12 . 1.198(3) ?
O3 C3 . 1.201(3) ?
C1 C10 . 1.320(3) ?
C1 C2 . 1.509(3) ?
C2 C3 . 1.510(3) ?
C3 C4 . 1.501(3) ?
C4 C5 . 1.326(3) ?
C4 C14 . 1.501(3) ?
C5 C6 . 1.499(2) ?
C6 C7 . 1.542(3) ?
C7 C8 . 1.532(3) ?
C7 C11 . 1.536(3) ?
C8 C9 . 1.542(4) ?
C9 C10 . 1.515(4) ?
C10 C15 . 1.493(4) ?
C11 C12 . 1.511(3) ?
C11 C13 . 1.525(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652279
