Crystallography Open Database

Information card for entry 4029652

Preview

Coordinates	4029652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N2 O3
Calculated formula	C18 H14 N2 O3
SMILES	O=C1n2c3ccccc3cc2C(N1)(c1ccccc1)C(=O)OC
Title of publication	Rh(III)-Catalyzed C-H Activation/Cyclization of Indoles and Pyrroles: Divergent Synthesis of Heterocycles.
Authors of publication	Zhang, Yan; Zheng, Jing; Cui, Sunliang
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	14
Pages of publication	6490 - 6500
a	7.924 ± 0.0005 Å
b	10.1644 ± 0.0008 Å
c	11.0285 ± 0.0008 Å
α	110.602 ± 0.007°
β	110.187 ± 0.007°
γ	95.953 ± 0.006°
Cell volume	754.32 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0625
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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