Crystallography Open Database

Information card for entry 7129191

Preview

Coordinates	7129191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 N O4
Calculated formula	C9 H7 N O4
SMILES	OC1Oc2ccccc2C(=O)/C1=N/O
Title of publication	TBN-triggered, manipulable annulations of o-hydroxyarylenaminones for divergent syntheses of oximinochromanones and oximinocoumaranones
Authors of publication	Qian, Yu-En; Zheng, Lan; Zhao, Qing-Lan; Xiao, Jun-An; Chen, Kai; Xiang, Hao-Yue; Yang, Hua
Journal of publication	Chemical Communications
Year of publication	2021
a	16.265 ± 0.003 Å
b	12.684 ± 0.002 Å
c	12.3063 ± 0.0018 Å
α	90°
β	100.784 ± 0.006°
γ	90°
Cell volume	2494 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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