Crystallography Open Database

Information card for entry 1572008

1572007 << 1572008 >> 1572009

Preview

Coordinates	1572008.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	A
Formula	C27 H17 N O
Calculated formula	C27 H17 N O
SMILES	O=C1n2c(c3cc4ccccc4cc13)c(C(=C)c1ccccc1)c1ccccc21
Title of publication	Charge-recombinative triplet sensitization of alkenes for DeMayo-type [2 + 2] cycloaddition.
Authors of publication	Lee, Yunjeong; Jhun, Byung Hak; Woo, Sihyun; Kim, Seoyeon; Bae, Jaehan; You, Youngmin; Cho, Eun Jin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	30
Pages of publication	12058 - 12066
a	18.908 ± 0.004 Å
b	5.7056 ± 0.0012 Å
c	19.221 ± 0.004 Å
α	90°
β	115.935 ± 0.003°
γ	90°
Cell volume	1864.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.2695
Residual factor for significantly intense reflections	0.2381
Weighted residual factors for significantly intense reflections	0.2681
Weighted residual factors for all reflections included in the refinement	0.2947
Goodness-of-fit parameter for all reflections included in the refinement	1.699
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293764 (current)	2024-08-05	cif/ Updating files of 1572008 Original log message: Adding full bibliography for 1572008.cif.	1572008.cif
292644	2024-06-29	cif/ Adding structures of 1572008 via cif-deposit CGI script.	1572008.cif