Crystallography Open Database

Information card for entry 7243505

Preview

Coordinates	7243505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O3
Calculated formula	C22 H20 N2 O3
SMILES	c12ccccc1N(C(=O)[C@@]12[C@@H]2[C@H]([C@@H]3CCCN13)C(=O)Oc1c2cccc1)C.c12ccccc1N(C(=O)[C@]12[C@H]2[C@@H]([C@H]3CCCN13)C(=O)Oc1c2cccc1)C
Title of publication	Activator free diastereoselective 1,3-dipolar cycloaddition: a quick access to coumarin based spiro multi heterocyclic adducts
Authors of publication	Thadem, Nagender; Rajesh, Manda; Das, Saibal
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	48
Pages of publication	29934 - 29938
a	14.0372 ± 0.0002 Å
b	9.4978 ± 0.0002 Å
c	14.4733 ± 0.0003 Å
α	90°
β	113.232 ± 0.001°
γ	90°
Cell volume	1773.15 ± 0.06 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
269085 (current)	2021-09-10	cif/ Adding structures of 7243503, 7243504, 7243505 via cif-deposit CGI script.	7243505.cif