Crystallography Open Database

Information card for entry 1515448

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Structure parameters

Formula	C17 H19 N O2
Calculated formula	C17 H19 N O2
SMILES	N1(CCOC1=O)/C=C/1C(C(=CCC1)C)c1ccccc1
Title of publication	Gold(i)-catalyzed intermolecular (4 + 2) cycloaddition of allenamides and acyclic dienes
Authors of publication	Faustino, Hélio; López, Fernando; Castedo, Luis; Mascareñas, José L.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	4
Pages of publication	633
a	7.7628 ± 0.0009 Å
b	11.1348 ± 0.0013 Å
c	32.262 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2788.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.182
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515448.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.	1515448.cif
111815	2014-04-28	cif/ Adding structures of 1515444, 1515445, 1515446, 1515447, 1515448, 1515449, 1515450, 1515451 via cif-deposit CGI script.	1515448.cif