Crystallography Open Database

Information card for entry 7246032

Preview

Coordinates	7246032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 N O8
Calculated formula	C31 H23 N O8
SMILES	O(c1ccccc1C1c2c(OC(=C1C(=O)OC)N)c1ccc(cc1oc2=O)C)Cc1c(=O)oc2c(c1)cccc2
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	8.6139 ± 0.0015 Å
b	10.6283 ± 0.0016 Å
c	14.384 ± 0.002 Å
α	80.026 ± 0.006°
β	80.436 ± 0.007°
γ	81.99 ± 0.006°
Cell volume	1270.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.1375
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	7246032.cif
280002	2022-12-22	cif/ Adding structures of 7246032, 7246033, 7246034 via cif-deposit CGI script.	7246032.cif