Crystallography Open Database

Information card for entry 1513782

Preview

Coordinates	1513782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 N O2
Calculated formula	C20 H27 N O2
SMILES	O=C1N2[C@@]3([C@H](CCC1)[C@@H]([C@H](O)CC3)Cc1ccccc1)CCC2.O=C1N2[C@]3([C@@H](CCC1)[C@H]([C@@H](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	8.5052 ± 0.0003 Å
b	15.5856 ± 0.0006 Å
c	19.9392 ± 0.0008 Å
α	101.084 ± 0.001°
β	100.283 ± 0.002°
γ	90.24 ± 0.001°
Cell volume	2550.12 ± 0.17 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	0.0519
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.159
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1513782.cif
106105	2014-03-14	cif/ Adding structures of 1513782 via cif-deposit CGI script.	1513782.cif