Crystallography Open Database

Information card for entry 1548509

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Structure parameters

Formula	C22 H30 O4
Calculated formula	C22 H30 O4
SMILES	Oc1cc(OC)c2c(O[C@@]3(C=C[C@H](C[C@H]23)C(C)C)C)c1C(=O)CC(C)C
Title of publication	Rearranged Phloroglucinol-Monoterpenoid Adducts from Callistemon rigidus
Authors of publication	Cao, Jia-Qing; Tian, Hai-Yan; Li, Man-Mei; Zhang, Wei; Wang, Ying; Wang, Lei; Ye, Wen-Cai
Journal of publication	Journal of Natural Products
Year of publication	2017
a	5.3477 ± 0.0001 Å
b	14.5931 ± 0.0002 Å
c	12.6564 ± 0.0002 Å
α	90°
β	93.912 ± 0.001°
γ	90°
Cell volume	985.4 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0288
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548509.cif
204416	2017-12-21	cif/ Adding structures of 1548509 via cif-deposit CGI script.	1548509.cif