Crystallography Open Database

Information card for entry 2227254

Preview

Coordinates	2227254.cif
Structure factors	2227254.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	6-<i>O</i>-acetylswietenolide
Chemical name	(α<i>R</i>,4<i>R</i>,4a<i>R</i>,6a<i>S</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>, 11<i>S</i>)-Methyl α-acetoxy-4-(3-furanyl)-10-hydroxy-4a,7,9,9-tetramethyl-2,13-dioxo- 1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2<i>H</i>- cycloocta[<i>f</i>][2]benzopyran-8-acetate
Formula	C29 H36 O9
Calculated formula	C29 H36 O9
SMILES	o1ccc(c1)[C@@H]1OC(=O)CC2=C3[C@H](CC[C@@]12C)[C@]1(C(=O)[C@@H](C3)[C@@H](O)C([C@@H]1[C@@H](OC(=O)C)C(=O)OC)(C)C)C
Title of publication	(α<i>R</i>,4<i>R</i>,4a<i>R</i>,6a<i>S</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>,11<i>S</i>)-Methyl α-acetoxy-4-(3-furanyl)-10-hydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2<i>H</i>-cycloocta[<i>f</i>][2]benzopyran-8-acetate (6-<i>O</i>-acetylswietenolide) from the seeds of <i>Swietenia macrophylla</i>
Authors of publication	Goh, Bey Hing; Abdul Kadir, Habsah; Abdul Malek, Sri Nurestri; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	o2802 - o2803
a	11.5648 ± 0.0009 Å
b	8.4355 ± 0.0006 Å
c	14.5082 ± 0.0011 Å
α	90°
β	112.985 ± 0.001°
γ	90°
Cell volume	1302.98 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2227254.cif 2227254.hkl
201978	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2227254.cif 2227254.hkl
181193	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/72.	2227254.cif 2227254.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227254.cif 2227254.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227254.cif 2227254.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2227254.cif 2227254.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227254.cif 2227254.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227254.cif 2227254.hkl
4291	2010-12-17	../uploads/cif-deposit/cod/cif Adding structures of 2227254 via cif-deposit CGI script.	2227254.cif