Crystallography Open Database

Information card for entry 1504485

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Structure parameters

Formula	C18 H23 N O
Calculated formula	C18 H23 N O
SMILES	O[C@@]1([C@@H](CCCC1)CCC#N)[C@H](c1ccccc1)C=C.O[C@]1([C@H](CCCC1)CCC#N)[C@@H](c1ccccc1)C=C
Title of publication	Highly diastereoselective addition of cinnamylzinc derivatives to alpha-chiral carbonyl compounds.
Authors of publication	Dunet, Guillaume; Mayer, Peter; Knochel, Paul
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	1
Pages of publication	117 - 120
a	12.8059 ± 0.0004 Å
b	8.5365 ± 0.0003 Å
c	14.3248 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1565.95 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0839
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
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.	1504485.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.	1504485.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504485.cif
42104	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504485 via cif-deposit CGI script.	1504485.cif