Crystallography Open Database

Information card for entry 7245192

Preview

Coordinates	7245192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N3 O
Calculated formula	C29 H21 N3 O
SMILES	O=C1n2c(N(c3c1cccc3)c1ccc(C)cc1)c(nc2c1ccccc1)c1ccccc1
Title of publication	Metal/catalyst-free sequential C–N bond forming cascades at room temperature: environment-friendly one-pot synthesis of 5-aminoimidazoles from aryl glyoxals, anilines, and amidines
Authors of publication	Jalani, Hitesh B.; Sivaraman, Aneesh; Min, Kyoung ho; Lee, Hwa Young; Oh, Na Kyoung; Kang, Hyeseul; Keum, Gyochang; Choi, Yongseok; Lee, Kyeong
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	17
Pages of publication	6501 - 6510
a	9.3505 ± 0.001 Å
b	10.5661 ± 0.0014 Å
c	11.8126 ± 0.0013 Å
α	79.178 ± 0.004°
β	74.762 ± 0.003°
γ	80.249 ± 0.004°
Cell volume	1097.1 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0593
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278418 (current)	2022-10-07	cif/ Updating files of 7245192 Original log message: Adding full bibliography for 7245192.cif.	7245192.cif
276855	2022-07-23	cif/ Adding structures of 7245192 via cif-deposit CGI script.	7245192.cif