Crystallography Open Database

Information card for entry 1503444

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Structure parameters

Formula	C16 H23 N O2
Calculated formula	C16 H23 N O2
SMILES	c1(ccccc1)[C@@H](O)[C@@](C#N)(C[C@@H](C(C)(C)C)O)C.c1(ccccc1)[C@H](O)[C@](C#N)(C[C@H](C(C)(C)C)O)C
Title of publication	Gamma-hydroxynitrile alkylations: electrophile-dependent stereoselectivity.
Authors of publication	Mycka, Robert J.; Steward, Omar W.; Fleming, Fraser F.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	13
Pages of publication	3030 - 3033
a	9.7044 ± 0.0002 Å
b	7.0265 ± 0.0002 Å
c	23.8043 ± 0.0005 Å
α	90°
β	93.659 ± 0.001°
γ	90°
Cell volume	1619.86 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503444.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503444.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503444.cif
37313	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503442, 1503443, 1503444, 1503445, 1503446 via cif-deposit CGI script.	1503444.cif