Crystallography Open Database

Information card for entry 7062436

Preview

Coordinates	7062436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N O3
Calculated formula	C24 H21 N O3
SMILES	O=C(/C=C/1Nc2c(OC1(O)c1ccc(cc1)C)cccc2)c1ccc(cc1)C
Title of publication	Synthesis of 1,4-benzoxazine derivatives from α-aminocarbonyls under transition-metal-free conditions
Authors of publication	Hao, Liqiang; Wu, Gaorong; Wang, Yangyang; Xu, Xiaobo; Ji, Yafei
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	20
Pages of publication	9527 - 9531
a	6.0236 ± 0.0004 Å
b	9.6327 ± 0.0007 Å
c	17.0316 ± 0.0012 Å
α	79.749 ± 0.003°
β	89.873 ± 0.003°
γ	74.604 ± 0.003°
Cell volume	936.5 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0708
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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