Crystallography Open Database

Information card for entry 7246034

Preview

Coordinates	7246034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 N2 O7
Calculated formula	C31 H24 N2 O7
SMILES	O1c2c(C(c3c(OCc4c(=O)oc5c(c4)cccc5)cccc3)C(=C1N)C#N)c(=O)oc1c2ccc(c1)C.OC
Title of publication	Synthesis, spectroscopic, SC-XRD/DFT and non-linear optical (NLO) properties of chromene derivatives.
Authors of publication	Arif, Nadia; Shafiq, Zahid; Noureen, Sajida; Khalid, Muhammad; Ashraf, Abida; Yaqub, Muhammad; Irshad, Shabana; Khan, Muhammad Usman; Arshad, Muhammad Nadeem; Carmo Braga, Ataualpa Albert; Ragab, Ahmed H.; Al-Mhyawi, Saedah R
Journal of publication	RSC advances
Year of publication	2022
Journal volume	13
Journal issue	1
Pages of publication	464 - 477
a	9.1201 ± 0.0007 Å
b	11.5487 ± 0.0007 Å
c	12.581 ± 0.0008 Å
α	93.498 ± 0.002°
β	96.303 ± 0.003°
γ	100.317 ± 0.003°
Cell volume	1291.38 ± 0.15 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297.15 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	0.1369
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.2479
Goodness-of-fit parameter for all reflections included in the refinement	1.2177
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
281614 (current)	2023-03-04	cif/ Updating files of 7246032, 7246033, 7246034 Original log message: Adding full bibliography for 7246032--7246034.cif.	7246034.cif
280002	2022-12-22	cif/ Adding structures of 7246032, 7246033, 7246034 via cif-deposit CGI script.	7246034.cif