Crystallography Open Database

Information card for entry 4127130

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Structure parameters

Common name	CH-I-305A
Formula	C24 H28 F N O
Calculated formula	C24 H28 F N O
SMILES	Fc1c([C@@H](N2CCC[C@H]3CCCC[C@H]23)c2ccc3OCCc3c2)cccc1.Fc1c([C@H](N2CCC[C@@H]3CCCC[C@@H]23)c2ccc3OCCc3c2)cccc1
Title of publication	A Ni-Catalyzed Carbon-Carbon Bond-Forming Reductive Amination.
Authors of publication	Heinz, Christoph; Lutz, J. Patrick; Simmons, Eric M.; Miller, Michael M.; Ewing, William R.; Doyle, Abigail G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	14.8536 ± 0.0007 Å
b	19.2068 ± 0.0009 Å
c	27.2452 ± 0.0013 Å
α	90°
β	94.2703 ± 0.0015°
γ	90°
Cell volume	7751.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4127130.cif
206045	2018-02-02	cif/ Adding structures of 4127130 via cif-deposit CGI script.	4127130.cif