Crystallography Open Database

Information card for entry 1516703

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Structure parameters

Formula	C16 H12 N2 O3
Calculated formula	C16 H12 N2 O3
SMILES	O=C1n2c3ccccc3cc2C2(N1OC)C=CC(=O)C=C2
Title of publication	Rh(III)-Catalyzed Selective Coupling of N-Methoxy-1H-indole-1-carboxamides and Aryl Boronic Acids.
Authors of publication	Zheng, Jing; Zhang, Yan; Cui, Sunliang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3560 - 3563
a	9.8869 ± 0.0009 Å
b	8.4979 ± 0.0007 Å
c	17.1534 ± 0.0017 Å
α	90°
β	103.026 ± 0.011°
γ	90°
Cell volume	1404.1 ± 0.2 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	0.062
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516703.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516703.cif
119274	2014-07-05	cif/ Updating files of 1516703 Original log message: Adding full bibliography for 1516703.cif.	1516703.cif
118028	2014-06-25	cif/ Adding structures of 1516703 via cif-deposit CGI script.	1516703.cif