Crystallography Open Database

Information card for entry 4515831

Preview

Coordinates	4515831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O3
Calculated formula	C21 H16 N2 O3
SMILES	O1c2ccccc2C(=O)C(=C1)c1ncc(n(c1=O)Cc1ccccc1)C
Title of publication	Acid-Promoted One-Pot Synthesis of Substituted Furan and 6-Methylpyrazin-2(1 H)-one Derivatives via Allene Intermediate Formed in Situ.
Authors of publication	Lei, Jie; Xu, Zhi-Gang; Tang, Dian-Yong; Li, Yong; Xu, Jia; Li, Hong-Yu; Zhu, Jin; Chen, Zhong-Zhu
Journal of publication	ACS combinatorial science
Year of publication	2018
Journal volume	20
Journal issue	5
Pages of publication	292 - 297
a	8.6461 ± 0.0003 Å
b	9.1906 ± 0.0003 Å
c	20.9044 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1661.12 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
225931 (current)	2019-11-10	cif/ Adding structures of 4515831 via cif-deposit CGI script.	4515831.cif