Crystallography Open Database

Information card for entry 7241321

Preview

Coordinates	7241321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H26.5 N2 O4.5
Calculated formula	C35 H26.5 N2 O4.5
SMILES	c1(ccccc1OCC#C)C(=O)N/N=C(\c1ccccc1)c1cc(c(c2ccccc2)o1)C(=O)c1ccccc1.C(C)O
Title of publication	Gold(iii) promoted formation of dihydroquinazolinones: double X–H activation by gold
Authors of publication	Kadiyala, Veerabhushanam; Kumar, Perla Bharath; Sunil, Komalla; Raju, Chittala Emmaniel; Sridhar, Balasubramanian; Karunakar, Galla V.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	59
Pages of publication	35681 - 35691
a	9.1182 ± 0.0006 Å
b	13.8291 ± 0.001 Å
c	23.4126 ± 0.0016 Å
α	103.581 ± 0.001°
β	91.205 ± 0.002°
γ	98.758 ± 0.002°
Cell volume	2831.3 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.1601
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.2035
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7241321.cif
256823	2020-09-29	cif/ Adding structures of 7241320, 7241321 via cif-deposit CGI script.	7241321.cif