Crystallography Open Database

Information card for entry 1546790

Preview

Coordinates	1546790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N2 O3
Calculated formula	C25 H20 N2 O3
SMILES	O=C1c2c([C@H]3N(c4ccccc4)C/C(=C\c4ncccc4)[C@@]13C(=O)OC)cccc2.O=C1c2c([C@@H]3N(c4ccccc4)C/C(=C\c4ncccc4)[C@]13C(=O)OC)cccc2
Title of publication	CuCl/Et3N-Catalyzed Synthesis of Indanone-Fused 2-Methylene Pyrrolidines from Enynals and Propargylamines.
Authors of publication	Qiu, Shaotong; Chen, Lianfen; Jiang, Huanfeng; Zhu, Shifa
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4540 - 4543
a	9.98 ± 0.0003 Å
b	10.4842 ± 0.0003 Å
c	19.301 ± 0.0006 Å
α	90°
β	103.22 ± 0.003°
γ	90°
Cell volume	1965.99 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0451
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200726 (current)	2017-09-12	cif/ Updating files of 1546790 Original log message: Adding full bibliography for 1546790.cif.	1546790.cif
199864	2017-08-22	cif/ Adding structures of 1546790 via cif-deposit CGI script.	1546790.cif