Crystallography Open Database

Information card for entry 1508924

Preview

Structure parameters

Chemical name	(1S,3R,5R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one
Formula	C9 H14 O2
Calculated formula	C9 H14 O2
SMILES	[C@@H]12O[C@@H](C[C@@H](CC(=O)C1)C2)C
Title of publication	Tubulin Inhibitors from an Endophytic Fungus Isolated from Cedrus deodara.
Authors of publication	Kumar, Manjeet; Qadri, Masroor; Sharma, Parduman Raj; Kumar, Arvind; Andotra, Samar S.; Kaur, Tandeep; Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni; Hamid, Abid; Johri, Sarojini; Taneja, Subhash C.; Vishwakarma, Ram A.; Riyaz-Ul-Hassan, Syed; Shah, Bhahwal Ali
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	2
Pages of publication	194 - 199
a	7.3937 ± 0.0003 Å
b	10.5911 ± 0.0005 Å
c	10.6467 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	833.72 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508924.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508924.cif
75482	2013-03-10	cif/ Adding structures of 1508924 via cif-deposit CGI script.	1508924.cif