Crystallography Open Database

Information card for entry 1506064

Preview

Coordinates	1506064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.5 H31 Cl N2 O1.5
Calculated formula	C23.5 H31 Cl N2 O1.5
SMILES	[Cl-].N1C(=O)[C@@H]([NH2+][C@@H](C[C@@H]1Cc1ccccc1)CCC=C)Cc1ccccc1.OC
Title of publication	1,4-Diazepinone and pyrrolodiazepinone syntheses via homoallylic ketones from cascade addition of vinyl Grignard reagent to alpha-aminoacyl-beta-amino esters.
Authors of publication	Iden, Hassan S.; Lubell, William D.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3425 - 3428
a	24.254 ± 0.005 Å
b	6.6426 ± 0.0012 Å
c	17.061 ± 0.003 Å
α	90°
β	125.009 ± 0.008°
γ	90°
Cell volume	2251.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1464
Residual factor for significantly intense reflections	0.0934
Weighted residual factors for significantly intense reflections	0.2344
Weighted residual factors for all reflections included in the refinement	0.2786
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1506064.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506064.cif
47967	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506064 via cif-deposit CGI script.	1506064.cif