Crystallography Open Database

Information card for entry 1573756

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Coordinates	1573756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N2 O
Calculated formula	C27 H28 N2 O
SMILES	O=C(NC(CCc1ccc(cc1)CC#N)CCCc1ccccc1)c1ccccc1
Title of publication	Ni-catalyzed regioselective and site-divergent reductive arylalkylations of allylic amines.
Authors of publication	Meng, Huan; Jia, Jun-Song; Yang, Peng-Fei; Li, Yu-Long; Yu, Qiong; Shu, Wei
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	10
Pages of publication	4442 - 4449
a	13.8063 ± 0.0006 Å
b	17.9373 ± 0.0008 Å
c	9.9554 ± 0.0005 Å
α	90°
β	113.319 ± 0.002°
γ	90°
Cell volume	2264.04 ± 0.18 Å³
Cell temperature	227 ± 2 K
Ambient diffraction temperature	227 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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