Crystallography Open Database

Information card for entry 7240562

Preview

Coordinates	7240562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 N2 O3
Calculated formula	C25 H18 N2 O3
SMILES	O=C(/C(=C\1C(=NN(c2ccccc2)C1=O)C)c1ccccc1)C(=O)c1ccccc1
Title of publication	Cascade annulation reaction (CAR): highly diastereoselective synthesis of pyranopyrazole scaffolds
Authors of publication	Bakthadoss, Manickam; Surendar, Manickam
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	32
Pages of publication	19003 - 19007
a	9.6663 ± 0.0014 Å
b	10.7447 ± 0.0016 Å
c	10.7533 ± 0.001 Å
α	66.9 ± 0.012°
β	85.83 ± 0.01°
γ	80.391 ± 0.012°
Cell volume	1012.9 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0583
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
258001 (current)	2020-10-06	cif/ Updating files of 7240561, 7240562 Original log message: Adding full bibliography for 7240561--7240562.cif.	7240562.cif
252204	2020-05-20	cif/ Adding structures of 7240561, 7240562 via cif-deposit CGI script.	7240562.cif