Crystallography Open Database

Information card for entry 4134191

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Structure parameters

Formula	C22 H28 O5
Calculated formula	C22 H28 O5
SMILES	O(C)[C@]12O[C@]34[C@](CC1)([C@H](C2)CC=C3[C@]1(O)[C@]2(CC4=O)[C@H](CC1)CCC2=O)C.O(C)[C@@]12O[C@@]34[C@@](CC1)([C@@H](C2)CC=C3[C@@]1(O)[C@@]2(CC4=O)[C@@H](CC1)CCC2=O)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	14.1237 ± 0.0003 Å
b	12.3532 ± 0.0003 Å
c	20.8073 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3630.31 ± 0.14 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
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.	4134191.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.	4134191.cif
248177	2020-02-15	cif/ Adding structures of 4134191 via cif-deposit CGI script.	4134191.cif