Crystallography Open Database

Information card for entry 4122853

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Structure parameters

Formula	C34 H41 N O
Calculated formula	C34 H41 N O
SMILES	O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2CN(Cc1ccccc1)Cc1ccccc1)C)C
Title of publication	Enantioselective CuH-Catalyzed Anti-Markovnikov Hydroamination of 1,1-Disubstituted Alkenes.
Authors of publication	Zhu, Shaolin; Buchwald, Stephen L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141029103858000
a	6.7128 ± 0.0002 Å
b	9.2273 ± 0.0004 Å
c	22.4255 ± 0.0009 Å
α	86.47 ± 0.002°
β	83.099 ± 0.0014°
γ	89.5329 ± 0.0017°
Cell volume	1376.38 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4122853.cif
179030	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122853.cif
126026	2014-10-30	cif/ Adding structures of 4122853 via cif-deposit CGI script.	4122853.cif