Crystallography Open Database

Information card for entry 8107357

Preview

Coordinates	8107357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H41 N O8
Calculated formula	C26 H41 N O8
SMILES	[C@@H]1(CC[C@@]2([C@H]3[C@@H]([C@@]4([C@@]5([C@@H]6[C@H]([C@]13[C@@H]4N(C2)CC)C[C@@H]([C@@H]6OC(=O)C)[C@H](C5)OC)O)O)OC)COC)O
Title of publication	Crystal structure of 14-O-acetyldelcosine, C26H41NO8
Authors of publication	Liu, Huan-Ni; Hao, Yi-Kun; Chen, Neng-Hua; Li, Lai-Ming
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	75 - 77
a	8.2437 ± 0.0001 Å
b	13.1867 ± 0.0002 Å
c	22.849 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2483.85 ± 0.06 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	4
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	0.0364
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
284461 (current)	2023-06-13	cif/ Adding structures of 8107357 via cif-deposit CGI script.	8107357.cif