Crystallography Open Database

Information card for entry 1514790

Preview

Coordinates	1514790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O
Calculated formula	C17 H15 N O
SMILES	O=C1NC(C2(c3ccccc13)CC2)c1ccccc1
Title of publication	Rh(iii)-catalyzed C‒H activation/cycloaddition of benzamides and methylenecyclopropanes: divergence in ring formation
Authors of publication	Cui, Sunliang; Zhang, Yan; Wu, Qifan
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	9
Pages of publication	3421
a	9.1485 ± 0.0006 Å
b	13.8946 ± 0.0008 Å
c	10.4647 ± 0.0007 Å
α	90°
β	102.948 ± 0.006°
γ	90°
Cell volume	1296.4 ± 0.15 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	0.065
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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