Crystallography Open Database

Information card for entry 1513780

Preview

Coordinates	1513780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 Br N2 O2
Calculated formula	C22 H31 Br N2 O2
SMILES	Brc1ccc(NC(=O)O[C@@H]2C[C@@H]3[C@@H](N4[C@@H]([C@H]2C3)CCCC4)CCCC)cc1.Brc1ccc(NC(=O)O[C@H]2C[C@H]3[C@H](N4[C@H]([C@@H]2C3)CCCC4)CCCC)cc1
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	12.5683 ± 0.0004 Å
b	17.2 ± 0.0006 Å
c	9.5705 ± 0.0003 Å
α	90°
β	91.062 ± 0.001°
γ	90°
Cell volume	2068.55 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	1513780.cif
106103	2014-03-14	cif/ Adding structures of 1513780 via cif-deposit CGI script.	1513780.cif