Crystallography Open Database

Information card for entry 1548512

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Structure parameters

Formula	C21 H28 O5
Calculated formula	C21 H28 O5
SMILES	O(c1cc(O)c(C(=O)C(C)C)c2O[C@@]3([C@@H]4O[C@@H]4[C@H](C[C@@H]3c12)C(C)C)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	7.48087 ± 0.00009 Å
b	22.1683 ± 0.0002 Å
c	11.52385 ± 0.00013 Å
α	90°
β	90.1036 ± 0.001°
γ	90°
Cell volume	1911.09 ± 0.04 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	0.0499
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	1548512.cif
288248	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	1548512.cif
204419	2017-12-21	cif/ Adding structures of 1548512 via cif-deposit CGI script.	1548512.cif