Crystallography Open Database

Information card for entry 7155873

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Structure parameters

Formula	C17 H26 N2 O5 S
Calculated formula	C17 H26 N2 O5 S
SMILES	S1(=O)(=O)CCC2(CC1)[C@H]1[C@@H](N3C(C=C(O3)C(C)(C)C)=N2)[C@@H]([C@@H](C1)O)O.S1(=O)(=O)CCC2(CC1)[C@@H]1[C@H](N3C(C=C(O3)C(C)(C)C)=N2)[C@H]([C@H](C1)O)O
Title of publication	Novel spirocyclic systems via multicomponent aza-Diels–Alder reaction
Authors of publication	Llona-Minguez, Sabin; Throup, Adam; Steiner, Emilie; Lightowler, Molly; Van der Haegen, Sandra; Homan, Evert; Eriksson, Lars; Stenmark, Pål; Jenmalm-Jensen, Annika; Helleday, Thomas
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	15.5689 ± 0.0012 Å
b	10.3588 ± 0.0006 Å
c	11.1945 ± 0.0007 Å
α	90°
β	92.692 ± 0.006°
γ	90°
Cell volume	1803.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155873.cif
200772	2017-09-12	cif/ Adding structures of 7155873 via cif-deposit CGI script.	7155873.cif