Crystallography Open Database

Information card for entry 1503445

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Structure parameters

Formula	C10 H15 N O2
Calculated formula	C10 H15 N O2
SMILES	O1[C@H](C(C)(C)C)C[C@@](C#N)(C1=O)C.O1[C@@H](C(C)(C)C)C[C@@](C1=O)(C#N)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	10.557 ± 0.007 Å
b	10.13 ± 0.006 Å
c	10.861 ± 0.007 Å
α	90°
β	110.844 ± 0.01°
γ	90°
Cell volume	1085.5 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.1505
Residual factor for significantly intense reflections	0.1262
Weighted residual factors for significantly intense reflections	0.3396
Weighted residual factors for all reflections included in the refinement	0.3586
Goodness-of-fit parameter for all reflections included in the refinement	1.381
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.	1503445.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.	1503445.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503445.cif
37313	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503442, 1503443, 1503444, 1503445, 1503446 via cif-deposit CGI script.	1503445.cif