Crystallography Open Database

Information card for entry 1574818

Preview

Coordinates	1574818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N2 O2
Calculated formula	C27 H22 N2 O2
Title of publication	Strain-release driven spirocyclization of bicyclo[1.1.0]butanes: access to 6,7-diazaspiro[3.4]octanes
Authors of publication	Jiang, Qin; Dong, Jianyang; Lei, Fang; Yu, Dejiang; Li, Ting; Sun, Huaming; Xue, Dong
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	26
Pages of publication	12189 - 12195
a	15.068 ± 0.0011 Å
b	6.3158 ± 0.0005 Å
c	22.0503 ± 0.0016 Å
α	90°
β	100.439 ± 0.003°
γ	90°
Cell volume	2063.7 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300567 (current)	2025-07-06	cif/ Updating files of 1574818 Original log message: Adding full bibliography for 1574818.cif.	1574818.cif
299984	2025-06-06	cif/ Adding structures of 1574818 via cif-deposit CGI script.	1574818.cif