Crystallography Open Database

Information card for entry 4026007

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Structure parameters

Formula	C19 H25 N3 O3
Calculated formula	C19 H25 N3 O3
SMILES	C1N([C@]2(Cc3ccccc13)C(=O)N(CCC2)[C@@H](C)C(=O)NC)C(=O)C
Title of publication	Phe-Ala-Based Diazaspirocyclic Lactam as Nucleator of Type II' β-Turn
Authors of publication	Alessandro Sacchetti; Alessandra Silvani; Giordano Lesma; Tullio Pilati
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	833 - 839
a	10.234 ± 0.002 Å
b	12.588 ± 0.002 Å
c	14.136 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1821.1 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0576
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026007.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026007.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026007.cif
37416	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026007 via cif-deposit CGI script.	4026007.cif