Crystallography Open Database

Information card for entry 1542386

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Structure parameters

Formula	C21 H28 O4
Calculated formula	C21 H28 O4
SMILES	O(c1cc(O)c(c2O[C@@]3(C=C[C@H](C[C@@H]3c12)C(C)C)C)C(=O)C(C)C)C
Title of publication	Callistrilones A and B, Triketone-Phloroglucinol-Monoterpene Hybrids with a New Skeleton from Callistemon rigidus.
Authors of publication	Cao, Jia-Qing; Huang, Xiao-Jun; Li, Yu-Ting; Wang, Ying; Wang, Lei; Jiang, Ren-Wang; Ye, Wen-Cai
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	1
Pages of publication	120 - 123
a	8.8562 ± 0.0002 Å
b	9.9924 ± 0.0003 Å
c	11.4351 ± 0.0003 Å
α	90°
β	105.077 ± 0.003°
γ	90°
Cell volume	977.11 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0367
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54184 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.	1542386.cif
175746	2016-02-04	cif/ Adding structures of 1542386 via cif-deposit CGI script.	1542386.cif