Crystallography Open Database

Information card for entry 1571248

Preview

Coordinates	1571248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O3
Calculated formula	C18 H22 N2 O3
SMILES	O[C@H]1CN([C@H](C=C1)c1c[nH]c2c1cccc2)C(=O)OC(C)(C)C.O[C@@H]1CN([C@@H](C=C1)c1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
Title of publication	Aza-Achmatowicz rearrangement coupled with intermolecular aza-Friedel-Crafts enables total syntheses of uleine and aspidosperma alkaloids.
Authors of publication	Ma, Foqing; Li, Yunlong; Akkarasereenon, Kornkamon; Qiu, Huiying; Cheung, Yuen Tsz; Guo, Zhihong; Tong, Rongbiao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5730 - 5737
a	8.9869 ± 0.0006 Å
b	9.3453 ± 0.0005 Å
c	11.174 ± 0.0006 Å
α	83.313 ± 0.005°
β	81.185 ± 0.005°
γ	61.479 ± 0.006°
Cell volume	813.81 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
291578 (current)	2024-05-05	cif/ Updating files of 1571247, 1571248 Original log message: Adding full bibliography for 1571247--1571248.cif.	1571248.cif
290502	2024-03-15	cif/ Adding structures of 1571247, 1571248 via cif-deposit CGI script.	1571248.cif