Crystallography Open Database

Information card for entry 1567720

Preview

Coordinates	1567720.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(3-Nitrophenyl)-1-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one
Formula	C18 H13 N O4
Calculated formula	C18 H13 N O4
SMILES	O=N(=O)c1cc(ccc1)/C=C/C(=O)c1ccc(OCC#C)cc1
Title of publication	3-(3-Nitrophenyl)-1-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one
Authors of publication	Vinaya; Basavaraju, Yeriyur B.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.
Journal of publication	IUCrData
Year of publication	2022
Journal volume	7
Journal issue	10
Pages of publication	x220957
a	7.6534 ± 0.0016 Å
b	8.6079 ± 0.0015 Å
c	11.369 ± 0.002 Å
α	94.433 ± 0.007°
β	97.953 ± 0.008°
γ	97.019 ± 0.007°
Cell volume	732.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0644
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
279116 (current)	2022-11-08	cif/ Updating files of 1567720 Original log message: Adding full bibliography for 1567720.cif.	1567720.cif
278355	2022-10-05	cif/ Adding structures of 1567720 via cif-deposit CGI script.	1567720.cif