Crystallography Open Database

Information card for entry 1513783

Preview

Coordinates	1513783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 N3 O5 S
Calculated formula	C20 H27 N3 O5 S
SMILES	S(=O)(=O)(N[C@@H]1[C@@H]([C@@H]2CCCC(=O)N3[C@@]2(CC1)CCC3)C)c1c(N(=O)=O)cccc1.S(=O)(=O)(N[C@H]1[C@H]([C@H]2CCCC(=O)N3[C@]2(CC1)CCC3)C)c1c(N(=O)=O)cccc1
Title of publication	Probing chemical space with alkaloid-inspired libraries.
Authors of publication	McLeod, Michael C.; Singh, Gurpreet; Plampin, 3rd, James N; Rane, Digamber; Wang, Jenna L.; Day, Victor W.; Aubé, Jeffrey
Journal of publication	Nature chemistry
Year of publication	2014
Journal volume	6
Journal issue	2
Pages of publication	133 - 140
a	9.3311 ± 0.0004 Å
b	10.7524 ± 0.0005 Å
c	10.8992 ± 0.0006 Å
α	116.238 ± 0.002°
β	94.799 ± 0.002°
γ	96.792 ± 0.002°
Cell volume	962.57 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.032
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
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.	1513783.cif
106106	2014-03-14	cif/ Adding structures of 1513783 via cif-deposit CGI script.	1513783.cif