Crystallography Open Database

Information card for entry 4037828

Preview

Coordinates	4037828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O5
Calculated formula	C18 H19 N O5
SMILES	O(C(=O)C1([C@H]2N(CC1=C)C(=O)c1c2cccc1)C(=O)OCC)CC
Title of publication	In(OTf)3 Catalyzed One-Pot Tandem Mannich and Conia-Ene Cyclization Reaction of N-Propargyl Amido Alcohols with 1,3-Dicarbonyl Compounds: An Approach to Construct the Tetrahydro-1H-pyrrolo[2,1-a]isoindolone-1,1-dicarboxylate and its Application.
Authors of publication	Sahu, Archana Kumari; Unnava, Ramanjaneyulu; Shit, Sudip; Saikia, Anil K.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.4181 ± 0.0008 Å
b	10.0355 ± 0.0009 Å
c	10.2655 ± 0.001 Å
α	90°
β	107.956 ± 0.002°
γ	90°
Cell volume	824.99 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
246984 (current)	2020-01-18	cif/ Adding structures of 4037828 via cif-deposit CGI script.	4037828.cif