Crystallography Open Database

Information card for entry 1506139

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Structure parameters

Formula	C15 H18 N2 O4
Calculated formula	C15 H18 N2 O4
SMILES	N12CCC[C@H]([C@@H]1CCC2)OC(=O)c1ccc(cc1)N(=O)=O.N12CCC[C@@H]([C@H]1CCC2)OC(=O)c1ccc(cc1)N(=O)=O
Title of publication	Proposed biogenetic origin of secu'amamine A from allosecurinine: a model study to support the intermediacy of the putative aziridinium ion.
Authors of publication	Magnus, Philip; Padilla, Angela I.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3569 - 3571
a	12.0635 ± 0.0006 Å
b	9.7402 ± 0.0006 Å
c	25.188 ± 0.002 Å
α	90°
β	98.39 ± 0.003°
γ	90°
Cell volume	2927.9 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1934
Residual factor for significantly intense reflections	0.1119
Weighted residual factors for significantly intense reflections	0.1899
Weighted residual factors for all reflections included in the refinement	0.2003
Goodness-of-fit parameter for all reflections included in the refinement	2.134
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506139.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.	1506139.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506139.cif
48030	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506139 via cif-deposit CGI script.	1506139.cif