Crystallography Open Database

Information card for entry 1513781

Preview

Coordinates	1513781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N O2
Calculated formula	C20 H25 N O2
SMILES	O=C1N2[C@]3([C@@H](CCC1)[C@H](C(=O)CC3)Cc1ccccc1)CCC2.O=C1N2[C@@]3([C@H](CCC1)[C@@H](C(=O)CC3)Cc1ccccc1)CCC2
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	8.1628 ± 0.0003 Å
b	11.2261 ± 0.0004 Å
c	18.4027 ± 0.0006 Å
α	90.626 ± 0.001°
β	100.074 ± 0.001°
γ	93.553 ± 0.001°
Cell volume	1656.76 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1513781.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1513781.cif
106104	2014-03-14	cif/ Adding structures of 1513781 via cif-deposit CGI script.	1513781.cif