Crystallography Open Database

Information card for entry 7152904

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Structure parameters

Formula	C14 H20 N2 O2
Calculated formula	C14 H20 N2 O2
SMILES	O1[C@@]2(N=C(C[C@@H]2OC)c2[nH]ccc2)CCC[C@@H]1C.O1[C@]2(N=C(C[C@H]2OC)c2[nH]ccc2)CCC[C@H]1C
Title of publication	A concise approach to the spiroiminal fragment of marineosins.
Authors of publication	Li, Guang; Zhang, Xun; Li, Qi; Feng, Pengju; Shi, Yian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	18
Pages of publication	2936 - 2938
a	15.663 ± 0.003 Å
b	8.2891 ± 0.0017 Å
c	21.056 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2733.7 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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.	7152904.cif
180315	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/29.	7152904.cif
86216	2013-05-09	cif/ Adding structures of 7152900, 7152901, 7152902, 7152903, 7152904 via cif-deposit CGI script.	7152904.cif