Crystallography Open Database

Information card for entry 4123566

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Structure parameters

Formula	C19 H21 N
Calculated formula	C19 H21 N
SMILES	N(=C(c1ccccc1)\c1ccccc1)\C(=C/CC)\CC
Title of publication	Nickel-catalyzed hydroimination of alkynes.
Authors of publication	Manan, Rajith S.; Kilaru, Praveen; Zhao, Pinjing
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6136 - 6139
a	13.4765 ± 0.0007 Å
b	7.6816 ± 0.0005 Å
c	29.8008 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3085 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123566.cif
138243	2015-06-05	cif/ Updating files of 4123566, 4123651, 4123652, 4123653 Original log message: Adding full bibliography for 4123566--4123653.cif.	4123566.cif
136266	2015-05-13	cif/ Adding structures of 4123566 via cif-deposit CGI script.	4123566.cif