Crystallography Open Database

Information card for entry 1513451

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Structure parameters

Formula	C18 H15 N O7
Calculated formula	C18 H15 N O7
SMILES	CCOCOc1ccc2c3c1C1=C(Oc3cc(n2)C(=O)OC)C(=O)OC1
Title of publication	Total synthesis of (±)-distomadines a and B.
Authors of publication	Jolibois, Alexandre E. R.; Lewis, William; Moody, Christopher J.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1064 - 1067
a	30.1051 ± 0.0006 Å
b	30.0687 ± 0.0006 Å
c	7.05381 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	6385.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1513451.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.	1513451.cif
104586	2014-03-11	cif/ Adding structures of 1513451, 1513452, 1513453 via cif-deposit CGI script.	1513451.cif