Crystallography Open Database

Information card for entry 4515119

Preview

Coordinates	4515119.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Unknown
Formula	C25 H19 N O2
Calculated formula	C25 H19 N O2
SMILES	O1C(=C([C@H](c2cc(ccc2)C)[C@H]1C(=O)c1ccccc1)C#N)c1ccccc1.O1C(=C([C@@H](c2cc(ccc2)C)[C@@H]1C(=O)c1ccccc1)C#N)c1ccccc1
Title of publication	DBU-Mediated Addition of α-Nitroketones to α-Cyano-enones and α,β-Unsaturated α-Ketoesters: Synthesis of Dihydrofurans and Conjugated Dienes.
Authors of publication	Sahoo, Subas Chandra; Maity, Rajendra; Pan, Subhas Chandra
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	2792 - 2803
a	10.8449 ± 0.0004 Å
b	16.94 ± 0.0007 Å
c	11.0749 ± 0.0004 Å
α	90°
β	96.952 ± 0.004°
γ	90°
Cell volume	2019.64 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0721
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
220233 (current)	2019-10-28	cif/ Adding structures of 4515119 via cif-deposit CGI script.	4515119.cif