Crystallography Open Database

Information card for entry 1542633

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Structure parameters

Formula	C23 H28 O5
Calculated formula	C23 H28 O5
SMILES	O1[C@@]23[C@H](/C=C/C(=O)C)C(OO[C@H]3[C@@]3([C@@H](CC2=C(C)C1=O)C(=C)[C@@H]1[C@H]3C1)C)(C)C
Title of publication	Sarglaperoxides A and B, Sesquiterpene-Normonoterpene Conjugates with a Peroxide Bridge from the Seeds of Sarcandra glabra.
Authors of publication	Wang, Peng; Li, Rui-Jun; Liu, Rui-Huan; Jian, Kai-Li; Yang, Ming-Hua; Yang, Lei; Kong, Ling-Yi; Luo, Jun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	832 - 835
a	7.1955 ± 0.0001 Å
b	19.2595 ± 0.0003 Å
c	7.6395 ± 0.0001 Å
α	90°
β	101.353 ± 0.002°
γ	90°
Cell volume	1037.98 ± 0.03 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0361
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1542633.cif
177289	2016-03-04	cif/ Adding structures of 1542633 via cif-deposit CGI script.	1542633.cif