Crystallography Open Database

Information card for entry 4132352

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Structure parameters

Formula	C19 H22 O4
Calculated formula	C19 H22 O4
SMILES	O(c1c(c2c3[C@]4(O)[C@]5(CCc3c1)[C@H](C[C@@H](OC5=O)[C@@H]4C2)C)C)C.O(c1c(c2c3[C@@]4(O)[C@@]5(CCc3c1)[C@@H](C[C@H](OC5=O)[C@H]4C2)C)C)C
Title of publication	Total Synthesis of (±)-Cephanolides B and C via a Palladium-Catalyzed Cascade Cyclization and Late-Stage sp<sup>3</sup> C-H Bond Oxidation.
Authors of publication	Xu, Lun; Wang, Chao; Gao, Ziwei; Zhao, Yu-Ming
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	16
Pages of publication	5653 - 5658
a	9.4065 ± 0.001 Å
b	14.5426 ± 0.0016 Å
c	11.1202 ± 0.0012 Å
α	90°
β	91.584 ± 0.003°
γ	90°
Cell volume	1520.6 ± 0.3 Å³
Cell temperature	162 K
Ambient diffraction temperature	162.9 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132352.cif
242336	2019-11-26	cif/ Adding structures of 4132352 via cif-deposit CGI script.	4132352.cif