Crystallography Open Database

Information card for entry 1514223

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Structure parameters

Formula	C20 H24 O2
Calculated formula	C20 H24 O2
SMILES	O=C1C2[C@H]3[C@@H]([C@@H](C(=C)C)CCC3=C)C=C(C(=O)C=2C[C@H]1C)C
Title of publication	One-step semisynthesis method of spirocurcasone and pyracurcasone from curcusones a and B.
Authors of publication	Li, Xu-Yang; Yang, Yuan-Feng; Peng, Xing-Rong; Li, Ming-Ming; Li, Liang-Qun; Deng, Xu; Qin, Hong-Bo; Liu, Jie-Qing; Qiu, Ming-Hua
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	8
Pages of publication	2196 - 2199
a	10.1035 ± 0.0004 Å
b	10.4542 ± 0.0005 Å
c	15.8794 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1677.25 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0428
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514223.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.	1514223.cif
110612	2014-04-19	cif/ Updating files of 1514223 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514223.cif.	1514223.cif
108916	2014-04-04	cif/ Adding structures of 1514223 via cif-deposit CGI script.	1514223.cif