Crystallography Open Database

Information card for entry 4134186

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Structure parameters

Formula	C25 H36 O6 Si
Calculated formula	C25 H36 O6 Si
SMILES	[Si](O[C@]12CC[C@@H]3C[C@@H](O)C(=O)[C@]13CC(=O)[C@@]13O[C@]4(OC)CC[C@]3([C@H](CC=C21)C4)C)(C)(C)C
Title of publication	Total Synthesis of (-)-Batrachotoxinin A: A Local-Desymmetrization Approach.
Authors of publication	Guo, Yinliang; Guo, Zhixian; Lu, Jia-Tian; Fang, Runting; Chen, Si-Cong; Luo, Tuoping
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	8
Pages of publication	3675 - 3679
a	10.8561 ± 0.0001 Å
b	10.8561 ± 0.0001 Å
c	41.1767 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4852.88 ± 0.09 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4134186.cif
248704	2020-03-04	cif/ Updating files of 4134185, 4134186, 4134187, 4134188, 4134189, 4134190, 4134191, 4134192, 4134193 Original log message: Adding full bibliography for 4134185--4134193.cif.	4134186.cif
248172	2020-02-15	cif/ Adding structures of 4134186 via cif-deposit CGI script.	4134186.cif