Crystallography Open Database

Information card for entry 7063178

Preview

Coordinates	7063178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O3
Calculated formula	C20 H20 N2 O3
SMILES	O1[C@@H](c2ccc(OC)cc2)[C@@]2(C(=NN(c3ccccc3)C2=O)C)CC1
Title of publication	Facile synthesis of spiro-pyrazolone-tetrahydrofurans/pyrans: ipso-cyclization of arylidene pyrazolones with haloalcohols
Authors of publication	Gond, Kavyashree Kuppayya; Maddani, Mahagundappa Rachappa
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	19
Pages of publication	8667 - 8671
a	7.7915 ± 0.0001 Å
b	12.8038 ± 0.0001 Å
c	17.2663 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1722.5 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7063178.html