Crystallography Open Database

Information card for entry 1517487

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Structure parameters

Formula	C14 H17 N O4
Calculated formula	C14 H17 N O4
SMILES	O=C1N2CCC[C@H]2CC2=CC(=O)CC[C@]12C(=O)OC.O=C1N2CCC[C@@H]2CC2=CC(=O)CC[C@@]12C(=O)OC
Title of publication	Total Synthesis of Aspeverin via an Iodine(III)-Mediated Oxidative Cyclization.
Authors of publication	Levinson, Adam M.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4904 - 4907
a	6.9183 ± 0.0008 Å
b	9.7324 ± 0.0011 Å
c	10.5986 ± 0.0012 Å
α	68.2765 ± 0.0013°
β	79.1821 ± 0.0015°
γ	79.3466 ± 0.0015°
Cell volume	645.93 ± 0.13 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517487.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.	1517487.cif
124892	2014-10-06	cif/ Updating files of 1517487 Original log message: Adding full bibliography for 1517487.cif.	1517487.cif
122691	2014-08-31	cif/ Adding structures of 1517487 via cif-deposit CGI script.	1517487.cif