Crystallography Open Database

Information card for entry 1548514

Preview

Coordinates	1548514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 O4
Calculated formula	C21 H28 O4
SMILES	Oc1cc(OC)c2c(O[C@H]3C(=CC[C@H](C(C)C)[C@@H]23)C)c1C(=O)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	11.1617 ± 0.0004 Å
b	11.3469 ± 0.0003 Å
c	15.3512 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1944.24 ± 0.11 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 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	0.0305
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
288248 (current)	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.	1548514.cif
204421	2017-12-21	cif/ Adding structures of 1548514 via cif-deposit CGI script.	1548514.cif