Crystallography Open Database

Information card for entry 1571942

1571941 << 1571942 >> 1571943

Preview

Coordinates	1571942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 N2 O
Calculated formula	C31 H24 N2 O
Title of publication	Asymmetric catalytic [1,3]- or [3,3]-sigmatropic rearrangement of 3-allyloxy-4<i>H</i>-chromenones and their analogues.
Authors of publication	Li, Yi; Ning, Lichao; Tang, Qi; Lan, Kexin; Yang, Bingqian; Lin, Qianchi; Feng, Xiaoming; Liu, Xiaohua
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	28
Pages of publication	11005 - 11012
a	12.0335 ± 0.0002 Å
b	6.213 ± 0.0001 Å
c	16.2341 ± 0.0003 Å
α	90°
β	109.152 ± 0.001°
γ	90°
Cell volume	1146.55 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
293742 (current)	2024-08-05	cif/ Updating files of 1571942 Original log message: Adding full bibliography for 1571942.cif.	1571942.cif
292467	2024-06-20	cif/ Adding structures of 1571942 via cif-deposit CGI script.	1571942.cif