Crystallography Open Database

Information card for entry 4123302

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Structure parameters

Formula	C26 H33 N O3
Calculated formula	C26 H33 N O3
SMILES	[C@@H](C(=O)N[C@@H](C)c1ccccc1)(c1ccccc1)[C@H](C1CCCCC1)CC(=O)OC
Title of publication	Direct enantioselective conjugate addition of carboxylic acids with chiral lithium amides as traceless auxiliaries.
Authors of publication	Lu, Ping; Jackson, Jeffrey J.; Eickhoff, John A.; Zakarian, Armen
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	656 - 659
a	12.418 ± 0.003 Å
b	12.418 ± 0.003 Å
c	25.856 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	3453 ± 1.4 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	106 ± 2 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4123302.cif
179035	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 4/12/33.	4123302.cif
130647	2015-02-04	cif/ Updating files of 4123301, 4123302 Original log message: Adding full bibliography for 4123301--4123302.cif.	4123302.cif
129877	2015-01-17	cif/ Adding structures of 4123302 via cif-deposit CGI script.	4123302.cif