Crystallography Open Database

Information card for entry 4037827

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Structure parameters

Formula	C15 H13 N O3
Calculated formula	C15 H13 N O3
SMILES	O(C(=O)c1c(cn2c1c1c(C2=O)cccc1)C)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	7.8165 ± 0.0011 Å
b	8.0726 ± 0.0015 Å
c	11.719 ± 0.0015 Å
α	97.711 ± 0.013°
β	101.614 ± 0.012°
γ	116.715 ± 0.016°
Cell volume	625.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037827.cif
246983	2020-01-18	cif/ Adding structures of 4037827 via cif-deposit CGI script.	4037827.cif