Crystallography Open Database

Information card for entry 7157358

Preview

Coordinates	7157358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N O3
Calculated formula	C21 H15 N O3
SMILES	O1c2ccccc2C(=O)[C@@]2(O[C@@]2(c2ncccc2)c2ccccc2)C1.O1c2ccccc2C(=O)[C@]2(O[C@]2(c2ncccc2)c2ccccc2)C1
Title of publication	Copper-catalyzed formal [1 + 2 + 2]-annulation of alkyne-tethered diazoacetates and pyridines: access to polycyclic indolizines.
Authors of publication	Dong, Shanliang; Huang, Jingjing; Sha, Hongkai; Qiu, Lihua; Hu, Wenhao; Xu, Xinfang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	10
Pages of publication	1926 - 1932
a	7.2265 ± 0.0006 Å
b	13.6852 ± 0.0016 Å
c	32.525 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3216.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	119.97 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
250361 (current)	2020-04-05	cif/ Updating files of 7157357, 7157358 Original log message: Adding full bibliography for 7157357--7157358.cif.	7157358.cif
248279	2020-02-19	cif/ Adding structures of 7157357, 7157358 via cif-deposit CGI script.	7157358.cif