Crystallography Open Database

Information card for entry 1513452

Preview

Coordinates	1513452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 D4 N4 O12
Calculated formula	C30 H36 N4 O11
SMILES	CCOCOc1ccc2c3c1C1=C(Oc3cc(n2)C(=O)O)C(=O)OC1CCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N
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	8.2246 ± 0.0005 Å
b	10.2692 ± 0.0006 Å
c	19.3753 ± 0.0013 Å
α	87.895 ± 0.005°
β	83.248 ± 0.005°
γ	88.205 ± 0.005°
Cell volume	1623.39 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1803
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176729 (current)	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.	1513452.cif
104586	2014-03-11	cif/ Adding structures of 1513451, 1513452, 1513453 via cif-deposit CGI script.	1513452.cif