Crystallography Open Database

Information card for entry 1505950

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Structure parameters

Formula	C18 H19 N O2
Calculated formula	C18 H19 N O2
SMILES	C(=O)([C@@H]([C@@H](C=C)c1cc(C)ccc1)O)Nc1ccccc1
Title of publication	Asymmetric, anti-selective scandium-catalyzed Sakurai additions to glyoxyamide. Applications to the syntheses of N-boc D-alloisoleucine and D-isoleucine.
Authors of publication	Evans, David A.; Aye, Yimon; Wu, Jimmy
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	2071 - 2073
a	8.6105 ± 0.0016 Å
b	9.7462 ± 0.0018 Å
c	18.86 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1582.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.429
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505950.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.	1505950.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505950.cif
47874	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505944, 1505945, 1505946, 1505947, 1505948, 1505949, 1505950 via cif-deposit CGI script.	1505950.cif