#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003506.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_2003506
loop_
_publ_author_name
'Gzella, A.'
'Wrzeciono, U.'
'Zaprutko, L.'
_publ_section_title
;
 Triterpenoide. VII. \"Uber die Struktur von neuen 2-oxa- und
 1,2-seco-Derivaten des Olenanols\"auremethylesters
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              908
_journal_page_last               912
_journal_paper_doi               10.1107/S010827019400973X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Kristallisation (CH~3~OH)'
_chemical_formula_sum            'C32 H46 O7'
_chemical_formula_weight         542.71
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.709(1)
_cell_length_b                   18.293(2)
_cell_length_c                   21.082(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2973.0(7)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2354
_diffrn_reflns_theta_max         57.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      1.21(1)
_exptl_crystal_description       prismen
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       'x = 0.0113(5)'
_refine_ls_extinction_method     "F~c~' = F~c~(1 - 0.0001xF~c~/sin\q)"
_refine_ls_goodness_of_fit_obs   3.8027
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     352
_refine_ls_number_reflns         1880
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1880
_reflns_number_total             2287
_reflns_observed_criterion       I>=1.96\s(I)
_cod_data_source_file            se1056.cif
_cod_data_source_block           se1056b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2973.4(7)
_cod_database_code               2003506
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
O(1) -.2181(6) .7259(3) .8560(2) .095(4)
O(2) -.0131(6) .7935(2) .9542(2) .076(3)
O(3) .1407(8) .6983(3) .9198(2) .125(4)
O(4) .3023(5) .7683 .6632(2) .070(3)
O(5) .2842(5) .5954(2) .6435(2) .075(3)
O(6) -.2700(6) .4361(2) .5534(2) .094(3)
O(7) -.5357(6) .4605(2) .5174(2) .083(3)
C(1) .2656(7) .7220(3) .7016(2) .058(4)
C(2) .0342(10) .7451(4) .9121(3) .074(5)
C(3) -.0746(9) .7524(4) .8524(3) .070(4)
C(4) -.0051(7) .7955(3) .7970(2) .057(3)
C(5) -.0412(7) .7603(3) .7302(2) .051(3)
C(6) -.2314(7) .7400(3) .7199(2) .053(3)
C(7) -.2701(6) .7208(3) .6500(2) .053(3)
C(8) -.1669(6) .6533(3) .6282(2) .045(3)
C(9) .0256(6) .6689(3) .6426(2) .045(3)
C(10) .0787(7) .6940(3) .7114(2) .049(3)
C(11) .1420(8) .6083(3) .6186(2) .057(4)
C(12) .0830(7) .5668(3) .5633(2) .059(4)
C(13) -.0666(7) .5794(3) .5331(2) .046(3)
C(14) -.1853(6) .6415(3) .5540(2) .043(3)
C(15) -.3776(6) .6265(3) .5371(2) .043(3)
C(16) -.4022(7) .5929(3) .4709(2) .053(3)
C(17) -.3035(7) .5201(3) .4653(2) .051(3)
C(18) -.1065(7) .5336(3) .4747(2) .049(3)
C(19) -.0181(7) .5662(3) .4152(2) .057(3)
C(20) -.0530(8) .5218(3) .3544(2) .065(4)
C(21) -.2484(8) .5180(3) .3449(3) .068(4)
C(22) -.3410(8) .4814(3) .4013(3) .068(4)
C(23) .1889(8) .8140(3) .8081(2) .070(4)
C(24) -.1033(8) .8698(3) .8008(3) .082(4)
C(25) .0793(7) .6338(3) .7624(2) .065(4)
C(26) -.2337(7) .5848(3) .6640(2) .057(3)
C(27) -.1292(6) .7102(3) .5152(2) .049(3)
C(28) -.3621(8) .4675(3) .5178(3) .064(4)
C(29) .0314(9) .5641(3) .2983(2) .081(4)
C(30) .0311(9) .4460(3) .3568(3) .087(4)
C(31) -.6039(10) .4120(4) .5661(4) .107(6)
C(32) .0776(10) .7915(4) 1.0156(3) .089(5)
H(11) .368 .699 .730 .07
H(51) -.007 .804 .699 .05
H(61) -.262 .693 .749 .05
H(62) -.312 .786 .734 .05
H(71) -.235 .767 .620 .05
H(72) -.407 .710 .645 .05
H(91) .046 .718 .616 .04
H(121) .165 .523 .546 .06
H(151) -.448 .677 .539 .05
H(152) -.430 .589 .572 .05
H(161) -.539 .583 .463 .05
H(162) -.354 .630 .436 .05
H(181) -.051 .480 .482 .05
H(191) .120 .568 .423 .05
H(192) -.066 .621 .408 .05
H(211) -.298 .573 .339 .08
H(212) -.275 .487 .302 .08
H(221) -.479 .483 .393 .07
H(222) -.298 .425 .405 .07
H(231) .265 .764 .806 .07
H(232) .204 .839 .854 .07
H(233) .233 .851 .772 .07
H(241) -.061 .905 .762 .08
H(242) -.075 .896 .846 .08
H(243) -.241 .860 .797 .08
H(251) -.051 .614 .769 .06
H(252) .128 .656 .806 .06
H(253) .161 .589 .747 .06
H(261) -.161 .537 .649 .06
H(262) -.370 .577 .654 .06
H(263) -.216 .592 .714 .06
H(271) -.210 .756 .528 .05
H(272) -.144 .699 .465 .05
H(273) .005 .723 .525 .05
H(291) -.025 .618 .295 .08
H(292) .008 .535 .255 .08
H(293) .169 .569 .306 .08
H(301) -.024 .415 .395 .08
H(302) .169 .452 .364 .08
H(303) .008 .418 .312 .08
H(311) -.743 .409 .562 .09
H(312) -.568 .432 .612 .09
H(313) -.550 .358 .560 .09
H(321) .027 .834 1.046 .09
H(322) .215 .800 1.008 .09
H(323) .058 .739 1.038 .09
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(2) C(32) 116.7(5) yes
O(4) C(1) C(10) 122.8(5) yes
O(2) C(2) O(3) 125.8(6) yes
O(2) C(2) C(3) 110.5(6) yes
O(3) C(2) C(3) 123.6(6) yes
O(1) C(3) C(2) 114.8(6) yes
C(2) C(3) C(4) 119.4(6) yes
O(1) C(3) C(4) 125.6(6) yes
C(3) C(4) C(5) 114.6(5) yes
C(4) C(5) C(10) 115.9(4) yes
C(6) C(5) C(10) 109.9(4) yes
C(5) C(6) C(7) 112.1(4) yes
C(6) C(7) C(8) 111.6(4) yes
C(7) C(8) C(9) 106.9(4) yes
C(9) C(8) C(14) 107.8(4) yes
C(8) C(9) C(10) 119.0(4) yes
C(8) C(9) C(11) 111.8(4) yes
C(1) C(10) C(5) 109.0(4) yes
C(5) C(10) C(9) 107.7(4) yes
C(9) C(11) C(12) 117.5(5) yes
C(11) C(12) C(13) 123.9(5) yes
C(12) C(13) C(14) 120.6(5) yes
C(14) C(13) C(18) 121.5(4) yes
C(8) C(14) C(13) 109.4(4) yes
C(13) C(14) C(15) 112.1(4) yes
C(14) C(15) C(16) 113.4(4) yes
C(15) C(16) C(17) 110.7(4) yes
C(16) C(17) C(18) 109.6(4) yes
C(18) C(17) C(22) 111.4(4) yes
C(13) C(18) C(17) 112.8(4) yes
C(17) C(18) C(19) 112.9(4) yes
C(18) C(19) C(20) 113.2(4) yes
C(19) C(20) C(21) 107.9(5) yes
C(20) C(21) C(22) 112.1(5) yes
C(17) C(22) C(21) 112.8(4) yes
C(9) C(8) C(26) 111.9(4) no
C(14) C(8) C(26) 109.9(4) no
C(10) C(9) C(11) 111.5(4) no
C(1) C(10) C(9) 102.5(4) no
C(1) C(10) C(25) 109.2(4) no
C(5) C(10) C(25) 112.1(4) no
C(9) C(10) C(25) 115.8(4) no
O(5) C(11) C(9) 121.6(5) no
O(5) C(11) C(12) 120.9(5) no
C(8) C(14) C(15) 109.7(4) no
C(8) C(14) C(27) 112.5(4) no
C(13) C(14) C(27) 106.4(4) no
C(15) C(14) C(27) 106.7(4) no
C(16) C(17) C(22) 111.7(4) no
C(16) C(17) C(28) 110.1(4) no
C(18) C(17) C(28) 107.2(5) no
C(22) C(17) C(28) 106.7(4) no
C(13) C(18) C(19) 110.8(4) no
C(19) C(20) C(29) 107.3(4) no
C(19) C(20) C(30) 112.2(5) no
C(21) C(20) C(29) 109.6(5) no
C(21) C(20) C(30) 112.5(5) no
C(29) C(20) C(30) 107.3(5) no
O(6) C(28) O(7) 123.8(6) no
O(6) C(28) C(17) 125.9(6) no
O(7) C(28) C(17) 110.3(6) no
C(28) O(7) C(31) 114.4(6) no
C(3) C(4) C(24) 104.2(4) no
C(5) C(4) C(23) 113.2(4) no
C(5) C(4) C(24) 108.5(4) no
C(23) C(4) C(24) 105.7(5) no
C(4) C(5) C(6) 113.4(4) no
C(7) C(8) C(14) 111.0(4) no
C(7) C(8) C(26) 109.3(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) O(4) 1.205(6) yes
C(1) C(10) 1.543(7) yes
C(2) O(2) 1.305(7) yes
C(2) O(3) 1.197(7) yes
C(2) C(3) 1.518(8) yes
C(3) O(1) 1.210(7) yes
C(3) C(4) 1.508(7) yes
C(4) C(5) 1.573(6) yes
C(4) C(23) 1.551(7) yes
C(4) C(24) 1.559(8) yes
C(5) C(6) 1.529(7) yes
C(5) C(10) 1.576(7) yes
C(6) C(7) 1.543(6) yes
C(7) C(8) 1.538(6) yes
C(8) C(9) 1.541(6) yes
C(8) C(14) 1.587(6) yes
C(8) C(26) 1.551(6) yes
C(9) C(10) 1.575(6) yes
C(9) C(11) 1.513(7) yes
C(10) C(25) 1.539(7) yes
C(11) O(5) 1.238(6) yes
C(11) C(12) 1.465(7) yes
C(12) C(13) 1.337(6) yes
C(13) C(14) 1.524(6) yes
C(13) C(18) 1.521(6) yes
C(14) C(15) 1.549(6) yes
C(14) C(27) 1.562(6) yes
C(15) C(16) 1.536(6) yes
C(16) C(17) 1.538(7) yes
C(17) C(18) 1.552(7) yes
C(17) C(22) 1.551(7) yes
C(17) C(28) 1.535(7) yes
C(18) C(19) 1.547(6) yes
C(19) C(20) 1.540(7) yes
C(20) C(21) 1.522(8) yes
C(20) C(29) 1.557(7) yes
C(20) C(30) 1.531(7) yes
C(21) C(22) 1.541(7) yes
C(28) O(6) 1.182(7) yes
C(28) O(7) 1.344(7) yes
C(32) O(2) 1.471(6) yes
C(31) O(7) 1.456(7) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054305