Crystallography Open Database

Information card for entry 1506065

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Structure parameters

Formula	C17 H25 Cl N2 O
Calculated formula	C17 H25 Cl N2 O
SMILES	[Cl-].N1C(=O)[C@@H]([NH2+][C@@H](C[C@@H]1Cc1ccccc1)CCC=C)C
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	5.3977 ± 0.0006 Å
b	12.8158 ± 0.0013 Å
c	24.189 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1673.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506065.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.	1506065.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506065.cif
47968	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506065 via cif-deposit CGI script.	1506065.cif