Crystallography Open Database

Information card for entry 7061603

Preview

Coordinates	7061603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8 N2 O2
Calculated formula	C15 H8 N2 O2
SMILES	c12C(=O)c3c(cccc3)n1c(=O)c1c(cccc1)n2
Title of publication	Copper(i)-catalyzed synthesis of natural alkaloid tryptanthrin and its derivatives
Authors of publication	Hong, Jiankai; Zhang, Min; Shi, Liang; Liu, Peng; Guo, Yuchao; Zhao, Ting; Li, Qing X.; Yang, Liuqing
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	28
Pages of publication	13540 - 13545
a	7.41 ± 0.0015 Å
b	7.6 ± 0.0015 Å
c	19.46 ± 0.004 Å
α	90°
β	91.52 ± 0.03°
γ	90°
Cell volume	1095.5 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1316
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.2018
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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