Crystallography Open Database

Information card for entry 1548513

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Structure parameters

Formula	C22 H30 O5
Calculated formula	C22 H30 O5
SMILES	O(c1cc(O)c(C(=O)[C@@H](C)CC)c2O[C@@]3([C@@H]([C@H](C[C@@H]3c12)C(C)C)C=O)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	9.3123 ± 0.0002 Å
b	11.7835 ± 0.0002 Å
c	11.8236 ± 0.0002 Å
α	117.449 ± 0.002°
β	110.752 ± 0.002°
γ	94.972 ± 0.002°
Cell volume	1026.64 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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.	1548513.cif
204420	2017-12-21	cif/ Adding structures of 1548513 via cif-deposit CGI script.	1548513.cif