Crystallography Open Database

Information card for entry 1573939

Preview

Coordinates	1573939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 N2 O
Calculated formula	C30 H24 N2 O
SMILES	O=C(C12CC(N(N=C1c1ccccc1)c1ccccc1)(c1ccccc1)C2)c1ccccc1
Title of publication	Silver-mediated formal [4π + 2<i>σ</i>] cycloaddition reactions of bicyclobutanes with nitrile imines: access to 2,3-diazobicyclo[3.1.1]heptenes.
Authors of publication	Liao, Huijuan; Dong, Jianyang; Zhou, Xuechen; Jiang, Qin; Lv, Zishan; Lei, Fang; Xue, Dong
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	11
Pages of publication	4654 - 4660
a	39.3453 ± 0.0015 Å
b	6.1691 ± 0.0002 Å
c	22.6081 ± 0.0009 Å
α	90°
β	116.888 ± 0.002°
γ	90°
Cell volume	4894.3 ± 0.3 Å³
Cell temperature	237 K
Ambient diffraction temperature	237 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
298807 (current)	2025-04-05	cif/ Updating files of 1573939 Original log message: Adding full bibliography for 1573939.cif.	1573939.cif
297771	2025-02-20	cif/ Adding structures of 1573939 via cif-deposit CGI script.	1573939.cif