Crystallography Open Database

Information card for entry 1502884

Preview

Coordinates	1502884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O2
Calculated formula	C16 H17 N O2
SMILES	O=C(CC[C@@]1(C(=O)CCC1)C#N)c1cccc(c1)C
Title of publication	Catalytic asymmetric conjugate addition of alpha-cyanoketones for the construction of a quaternary stereogenic center.
Authors of publication	Kawato, Yuji; Takahashi, Noriko; Kumagai, Naoya; Shibasaki, Masakatsu
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	7
Pages of publication	1484 - 1487
a	7.13575 ± 0.00015 Å
b	11.5318 ± 0.0003 Å
c	16.6052 ± 0.0004 Å
α	90°
β	95.8187 ± 0.0014°
γ	90°
Cell volume	1359.37 ± 0.06 Å³
Cell temperature	103.1 K
Ambient diffraction temperature	103.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502884.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502884.cif
36836	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502884 via cif-deposit CGI script.	1502884.cif