#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005055.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_2005055
loop_
_publ_author_name
'Soriano-García, M.'
'Jiménez, M.'
'González de la Parra, M.'
'Navarro, A.'
'Campos, M. P.'
_publ_section_title
;
 Acetonide-3-trinervinone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1460
_journal_page_last               1462
_journal_paper_doi               10.1107/S0108270195015617
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H36 O4'
_chemical_formula_weight         376.54
_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'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.664(2)
_cell_length_b                   12.314(4)
_cell_length_c                   19.763(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      5.0
_cell_volume                     2108.5(9)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXTL-Plus, PARST (Nardelli, 1983)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2297
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_meas      1.20
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.217
_refine_ls_extinction_coef       0.00062(3)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1742
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.097
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+0.00223(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          1742
_reflns_number_total             2153
_reflns_observed_criterion       I>2.8\s(I)
_cod_data_source_file            pt1039.cif
_cod_data_source_block           pt1039a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~)+0.00223(F~o~)^2^]' 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^(F~o~)+0.00223(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2108.0(10)
_cod_database_code               2005055
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) 1.0563(4) .1689(4) .8590(3) .064(2)
C(2) 1.1222(5) .2827(3) .8749(3) .071(2)
C(3) 1.0307(5) .3702(3) .8424(2) .051(1)
C(4) .8553(5) .3693(3) .8533(2) .049(1)
C(5) .7914(4) .2499(3) .8482(2) .042(1)
C(6) .6219(5) .2388(3) .8671(2) .053(1)
C(7) .5574(4) .1333(3) .8389(2) .052(1)
C(8) .6468(4) .0314(3) .8574(2) .040(1)
C(9) .8245(4) .0478(3) .8534(2) .039(1)
C(10) .8884(4) .1570(3) .8818(2) .043(1)
C(11) .9036(4) -.0532(3) .8841(2) .054(1)
C(12) .8316(4) -.1613(3) .8595(3) .052(1)
C(13) .6537(4) -.1597(3) .8592(2) .041(1)
C(14) .6023(4) -.0657(3) .8145(2) .044(1)
C(15) .5932(4) -.1193(3) .9278(2) .044(1)
C(16) .4265(5) -.1489(3) .9429(2) .051(1)
C(17) .5982(4) -.2717(3) .8388(2) .049(1)
C(18) .8282(6) .4260(3) .9217(2) .064(2)
C(19) .7785(6) .4383(3) .7979(2) .063(2)
C(20) .8788(6) .1594(3) .9605(2) .065(2)
C(21) .3541(4) -.3178(3) .8901(2) .045(1)
C(22) .1856(5) -.2966(4) .8750(3) .060(2)
C(23) .3819(5) -.4389(3) .9026(2) .061(2)
O(1) 1.0927(4) .4387(3) .8087(2) .080(1)
O(2) .6030(3) -.0023(2) .9253(1) .047(1)
O(3) .4066(3) -.2641(2) .9489(1) .051(1)
O(4) .4346(3) -.2790(2) .8318(1) .047(1)
H1A 1.118(1) .115(1) .882(1) .06
H1B 1.061(1) .157(1) .811(1) .06
H2A 1.226(1) .287(1) .859(1) .06
H2B 1.121(1) .293(1) .923(1) .06
H5 .803(1) .238(1) .800(1) .06
H6A .565(1) .299(1) .849(1) .06
H6B .612(1) .239(1) .916(1) .06
H7A .454(1) .125(1) .855(1) .06
H7B .556(1) .139(1) .790(1) .06
H9 .850(1) .054(1) .806(1) .06
H11A 1.011(1) -.052(1) .872(1) .06
H11B .895(1) -.050(1) .932(1) .06
H12A .865(1) -.219(1) .889(1) .06
H12B .867(1) -.175(1) .814(1) .06
H14A .493(1) -.068(1) .806(1) .06
H14B .656(1) -.066(1) .772(1) .06
H15 .654(1) -.153(1) .963(1) .06
H16A .362(1) -.123(1) .907(1) .06
H16B .396(1) -.115(1) .985(1) .06
H17A .630(1) -.323(1) .873(1) .06
H17B .645(1) -.290(1) .796(1) .06
H18A .843(1) .503(1) .917(1) .06
H18B .900(1) .398(1) .954(1) .06
H18C .725(1) .412(1) .937(1) .06
H19A .839(1) .502(1) .790(1) .06
H19B .677(1) .459(1) .812(1) .06
H19C .772(1) .397(1) .757(1) .06
H20A .915(1) .228(1) .977(1) .06
H20B .942(1) .103(1) .979(1) .06
H20C .774(1) .149(1) .974(1) .06
H22A .123(1) -.350(1) .898(1) .06
H22B .168(1) -.301(1) .827(1) .06
H22C .158(1) -.225(1) .891(1) .06
H23A .339(1) -.480(1) .866(1) .06
H23B .334(1) -.460(1) .944(1) .06
H23C .491(1) -.452(1) .905(1) .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) C(1) C(10) 112.2(3) yes
C(2) C(3) C(4) 117.6(3) yes
C(4) C(3) O(1) 121.7(4) yes
C(3) C(4) C(18) 105.7(3) yes
C(3) C(4) C(19) 109.0(3) yes
C(18) C(4) C(19) 108.0(3) yes
C(4) C(5) C(10) 117.7(3) yes
C(5) C(6) C(7) 109.9(3) yes
C(7) C(8) C(9) 112.6(3) yes
C(9) C(8) C(14) 109.1(3) yes
C(9) C(8) O(2) 110.1(3) yes
C(8) C(9) C(10) 116.5(3) yes
C(10) C(9) C(11) 113.3(3) yes
C(1) C(10) C(9) 108.3(3) yes
C(1) C(10) C(20) 110.1(3) yes
C(9) C(10) C(20) 111.0(3) yes
C(11) C(12) C(13) 113.2(3) yes
C(12) C(13) C(15) 109.9(3) yes
C(12) C(13) C(17) 107.9(3) yes
C(15) C(13) C(17) 114.9(3) yes
C(1) C(2) C(3) 111.9(4) yes
C(2) C(3) O(1) 120.7(4) yes
C(3) C(4) C(5) 110.2(3) yes
C(5) C(4) C(18) 115.3(3) yes
C(5) C(4) C(19) 108.6(3) yes
C(4) C(5) C(6) 114.0(3) yes
C(6) C(5) C(10) 110.3(3) yes
C(6) C(7) C(8) 115.5(3) yes
C(7) C(8) C(14) 112.8(3) yes
C(7) C(8) O(2) 108.9(3) yes
C(14) C(8) O(2) 103.0(3) yes
C(8) C(9) C(11) 108.3(3) yes
C(1) C(10) C(5) 108.3(3) yes
C(5) C(10) C(9) 106.6(3) yes
C(5) C(10) C(20) 112.4(3) yes
C(9) C(11) C(12) 113.0(3) yes
C(12) C(13) C(14) 107.7(3) yes
C(14) C(13) C(15) 99.5(3) yes
C(14) C(13) C(17) 116.5(3) yes
C(8) C(14) C(13) 101.6(3) yes
C(13) C(15) C(16) 114.8(3) yes
C(16) C(15) O(2) 107.6(3) yes
C(13) C(17) O(4) 113.5(3) yes
C(22) C(21) O(3) 113.1(3) yes
C(22) C(21) O(4) 104.8(3) yes
O(3) C(21) O(4) 110.5(3) yes
C(16) O(3) C(21) 115.7(3) yes
C(13) C(15) O(2) 105.9(3) yes
C(15) C(16) O(3) 111.6(3) yes
C(22) C(21) C(23) 110.6(3) yes
C(23) C(21) O(3) 105.8(3) yes
C(23) C(21) O(4) 112.2(3) yes
C(8) O(2) C(15) 109.3(2) yes
C(17) O(4) C(21) 115.3(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.546(6) yes
C(3) C(4) 1.535(6) yes
C(5) C(6) 1.522(5) yes
C(7) C(8) 1.520(5) yes
C(1) C(10) 1.530(5) yes
C(9) C(10) 1.559(5) yes
C(11) C(12) 1.548(5) yes
C(8) C(14) 1.515(5) yes
C(13) C(15) 1.536(5) yes
C(13) C(17) 1.515(5) yes
C(4) C(19) 1.538(6) yes
C(21) C(22) 1.512(5) yes
C(3) O(1) 1.202(5) yes
C(15) O(2) 1.443(4) yes
C(21) O(3) 1.413(5) yes
C(21) O(4) 1.429(5) yes
C(2) C(3) 1.484(6) yes
C(4) C(5) 1.574(5) yes
C(6) C(7) 1.521(6) yes
C(8) C(9) 1.554(5) yes
C(5) C(10) 1.568(5) yes
C(9) C(11) 1.545(5) yes
C(12) C(13) 1.541(5) yes
C(13) C(14) 1.522(5) yes
C(15) C(16) 1.519(6) yes
C(4) C(18) 1.540(6) yes
C(10) C(20) 1.558(5) yes
C(21) C(23) 1.531(5) yes
C(8) O(2) 1.456(4) yes
C(16) O(3) 1.434(4) yes
C(17) O(4) 1.426(4) yes
