Crystallography Open Database

Information card for entry 4134189

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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](CC=C3[C@]1(O)[C@]3(CC4=O)[C@H](CC1)CCC3=O)C2)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	7.2201 ± 0.0003 Å
b	16.362 ± 0.0009 Å
c	34.0093 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4017.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4134189.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.	4134189.cif
248175	2020-02-15	cif/ Adding structures of 4134189 via cif-deposit CGI script.	4134189.cif