Crystallography Open Database

Information card for entry 4024807

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Structure parameters

Formula	C21 H25 N
Calculated formula	C21 H25 N
SMILES	N(Cc1ccccc1)(C1CCCCC=C1)Cc1ccccc1
Title of publication	Ammonium-Directed Oxidation of Cyclic Allylic and Homoallylic Amines
Authors of publication	Christopher W. Bond; Alexander J. Cresswell; Stephen G. Davies; Ai M. Fletcher; Wataru Kurosawa; James A. Lee; Paul M. Roberts; Angela J. Russell; Andrew D. Smith; James E. Thomson
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	6735 - 6748
a	15.7454 ± 0.0003 Å
b	6.3368 ± 0.0001 Å
c	17.3225 ± 0.0004 Å
α	90°
β	93.0165 ± 0.001°
γ	90°
Cell volume	1725.97 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
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	0.0723
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for all reflections	0.1209
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	0.8712
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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