Crystallography Open Database

Information card for entry 7247855

Preview

Coordinates	7247855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O2
Calculated formula	C18 H17 N O2
SMILES	O=C(c1c(n2ccccc2c1C)c1ccc(OC)cc1)C
Title of publication	Weak-coordination-auxiliary aminocatalysis enables directed [3 + 2] cyclization for 2-acylindolizines
Authors of publication	Zeng, Kui; Pandit, Neeraj Kumar; Oliveira, João C. A.; Dechert, Sebastian; Ackermann, Lutz; Zhang, Kai
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	9
Pages of publication	5253 - 5259
a	7.985 ± 0.002 Å
b	8.521 ± 0.002 Å
c	21.601 ± 0.005 Å
α	90°
β	96.717 ± 0.009°
γ	90°
Cell volume	1459.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
293165 (current)	2024-07-05	cif/ Updating files of 7247855, 7247856 Original log message: Adding full bibliography for 7247855--7247856.cif.	7247855.cif
288293	2023-12-14	cif/ Adding structures of 7247855, 7247856 via cif-deposit CGI script.	7247855.cif