Crystallography Open Database

Information card for entry 7063084

Preview

Coordinates	7063084.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8,10-dimethyl-12-(4-nitrophenyl)-7a,8,11a,12-tetrahydro-9H-benzo[5,6]chromeno[2,3-d]pyrimidine-9,11(10H)-dione
Formula	C23 H17 N3 O5
Calculated formula	C23 H17 N3 O5
SMILES	O1C2N(C(=O)N(C(=O)C=2C(c2c3ccccc3ccc12)c1ccc(N(=O)=O)cc1)C)C
Title of publication	Unleashing naphthopyranopyrimidine's anticancer potential: a deep eutectic solvent (DES) study
Authors of publication	Das, Arindam; Dey, Sovan; Yadav, Ram Naresh; Dutta, Prajna; Dhiman, Shubham; Boruah, Palash Jyoti; Sarkar, Koushik; Sahu, Abhishek; Jana, Anupam; Paul, Amit Kumar; Hossain, Md. Firoj
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	17
Pages of publication	7566 - 7578
a	9.31509 ± 0.00006 Å
b	19.69557 ± 0.00013 Å
c	20.1738 ± 0.00014 Å
α	90°
β	90°
γ	90°
Cell volume	3701.21 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291672 (current)	2024-05-05	cif/ Updating files of 7063084 Original log message: Adding full bibliography for 7063084.cif.	7063084.cif
290472	2024-03-13	cif/ Adding structures of 7063084 via cif-deposit CGI script.	7063084.cif