Crystallography Open Database

Information card for entry 1517396

Preview

Coordinates	1517396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O3
Calculated formula	C13 H15 N O3
SMILES	N1(C(=O)OCC1)C1CCc2c(O1)ccc(c2)C
Title of publication	The Au(I) Catalyzed Activation of Allenamides and Their Subsequent Transformation into Chromanes: A Method for the Regiocontrolled Addition to the α- and γ-Positions of the Allene Unit.
Authors of publication	Slater, Natasha H.; Brown, Natalie J.; Elsegood, Mark R. J.; Kimber, Marc C.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4606
a	10.7856 ± 0.0014 Å
b	11.0756 ± 0.0015 Å
c	12.1131 ± 0.0016 Å
α	69.1857 ± 0.0019°
β	65.3217 ± 0.0018°
γ	63.0462 ± 0.0019°
Cell volume	1147.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176729 (current)	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.	1517396.cif
123145	2014-09-06	cif/ Updating files of 1517396 Original log message: Adding full bibliography for 1517396.cif.	1517396.cif
122174	2014-08-18	cif/ Adding structures of 1517396 via cif-deposit CGI script.	1517396.cif