Crystallography Open Database

Information card for entry 4132351

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Structure parameters

Formula	C19 H20 O4
Calculated formula	C19 H20 O4
SMILES	O1C(=O)[C@]23[C@@H]4c5c(cc(OC)c(c5C(=O)[C@@H]4[C@H]1C[C@@H]2C)C)CC3.O1C(=O)[C@@]23[C@H]4c5c(c(c(OC)cc5CC3)C)C(=O)[C@H]4[C@@H]1C[C@H]2C
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	9.4235 ± 0.0012 Å
b	20.518 ± 0.003 Å
c	18.322 ± 0.002 Å
α	90°
β	99.732 ± 0.005°
γ	90°
Cell volume	3491.6 ± 0.8 Å³
Cell temperature	273 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	4132351.cif
242335	2019-11-26	cif/ Adding structures of 4132351 via cif-deposit CGI script.	4132351.cif