Crystallography Open Database

Information card for entry 7160580

Preview

Coordinates	7160580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N4 O
Calculated formula	C15 H16 N4 O
Title of publication	Ketenes as dienophiles in aza-Diels-Alder reactions with dicyanohydrazones for accessing pyridazin-3(2<i>H</i>)-ones.
Authors of publication	Zhu, Chen; Zhang, Jing; Yang, Jiaxin; Li, Xinxin; Wang, Xinyu; Shi, Hu; Jin, Hui; Zhang, Lixin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	25
Pages of publication	6220 - 6224
a	11.6652 ± 0.0012 Å
b	11.4053 ± 0.0012 Å
c	22.148 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2946.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1454
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.193
Weighted residual factors for all reflections included in the refinement	0.2229
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
301140 (current)	2025-07-06	cif/ Updating files of 7160580 Original log message: Adding full bibliography for 7160580.cif.	7160580.cif
299957	2025-06-04	cif/ Adding structures of 7160580 via cif-deposit CGI script.	7160580.cif