Crystallography Open Database

Information card for entry 1517488

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Structure parameters

Formula	C26 H29 N3 O5
Calculated formula	C26 H29 N3 O5
SMILES	N1C(=O)[C@@H](N2C(=C1C(C)C)N=C1OC=CC=C[C@]31OC[C@H]1O[C@@]23OC1(C)C)Cc1ccccc1
Title of publication	Varioxepine A, a 3H-Oxepine-Containing Alkaloid with a New Oxa-Cage from the Marine Algal-Derived Endophytic Fungus Paecilomyces variotii.
Authors of publication	Zhang, Peng; Mándi, Attila; Li, Xiao-Ming; Du, Feng-Yu; Wang, Jia-Ning; Li, Xin; Kurtán, Tibor; Wang, Bin-Gui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4834 - 4837
a	14.8053 ± 0.0012 Å
b	25.638 ± 0.002 Å
c	6.416 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2435.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.2136
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	0.765
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1517488.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.	1517488.cif
124894	2014-10-06	cif/ Updating files of 1517488 Original log message: Adding full bibliography for 1517488.cif.	1517488.cif
122692	2014-08-31	cif/ Adding structures of 1517488 via cif-deposit CGI script.	1517488.cif