Crystallography Open Database

Information card for entry 4124618

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Structure parameters

Formula	C21 H22 N2
Calculated formula	C21 H22 N2
SMILES	N#C[C@]1([C@H](Nc2c1cccc2)C1CCCCC1)c1ccccc1.N#C[C@@]1([C@@H](Nc2c1cccc2)C1CCCCC1)c1ccccc1
Title of publication	Cation-Controlled Enantioselective and Diastereoselective Synthesis of Indolines: An Autoinductive Phase-Transfer Initiated 5-endo-trig Process.
Authors of publication	Sharma, Krishna; Wolstenhulme, Jamie R.; Painter, Phillip P.; Yeo, David; Grande-Carmona, Francisca; Johnston, Craig P.; Tantillo, Dean J.; Smith, Martin D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	41
Pages of publication	13414 - 13424
a	14.8368 ± 0.0003 Å
b	9.9648 ± 0.0002 Å
c	11.2252 ± 0.0002 Å
α	90°
β	97.706 ± 0.0009°
γ	90°
Cell volume	1644.61 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for all reflections	0.0779
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.0201
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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