Crystallography Open Database

Information card for entry 7241224

Preview

Coordinates	7241224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O2
Calculated formula	C21 H17 N O2
SMILES	O1[C@@H](C(=O)c2ccccc2)[C@@H](Nc2ccccc12)c1ccccc1
Title of publication	A transition-metal-free multicomponent reaction towards constructing chiral 2H-1,4-benzoxazine scaffolds
Authors of publication	Zhu, Lixiang; Ren, Xiaoyu; Du, Juan; Wu, Jia-Hong; Tan, Jian-Ping; Che, Jixing; Pan, Jianke; Wang, Tianli
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	21
Pages of publication	7506 - 7512
a	9.61101 ± 0.00018 Å
b	10.7261 ± 0.0002 Å
c	15.5952 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1607.69 ± 0.05 Å³
Cell temperature	296.63 ± 0.16 K
Ambient diffraction temperature	296.63 ± 0.16 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	0.0748
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258882 (current)	2020-11-06	cif/ Updating files of 7241224, 7241225 Original log message: Adding full bibliography for 7241224--7241225.cif.	7241224.cif
256376	2020-09-12	cif/ Adding structures of 7241224, 7241225 via cif-deposit CGI script.	7241224.cif