Crystallography Open Database

Information card for entry 1556209

Preview

Coordinates	1556209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N2
Calculated formula	C27 H22 N2
SMILES	C1(CC(=NN1c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	TEMPO-mediated aliphatic C-H oxidation with oximes and hydrazones.
Authors of publication	Zhu, Xu; Wang, Yi-Feng; Ren, Wei; Zhang, Feng-Lian; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	13
Pages of publication	3214 - 3217
a	35.073 ± 0.004 Å
b	8.211 ± 0.0009 Å
c	14.159 ± 0.0014 Å
α	90°
β	106.809 ± 0.003°
γ	90°
Cell volume	3903.4 ± 0.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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