Crystallography Open Database

Information card for entry 1513773

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Structure parameters

Formula	C22 H31 Cl N2 O3 S
Calculated formula	C22 H31 Cl N2 O3 S
SMILES	Clc1ccc(S(=O)(=O)N[C@H]2[C@H]([C@H]3CCCC(=O)N4[C@]3(CC2)CCC4)CCC)cc1.Clc1ccc(S(=O)(=O)N[C@@H]2[C@@H]([C@@H]3CCCC(=O)N4[C@@]3(CC2)CCC4)CCC)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	13.442 ± 0.0003 Å
b	8.1038 ± 0.0002 Å
c	20.1572 ± 0.0005 Å
α	90°
β	104.261 ± 0.001°
γ	90°
Cell volume	2128.08 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513773.cif
176729	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.	1513773.cif
106096	2014-03-14	cif/ Adding structures of 1513773 via cif-deposit CGI script.	1513773.cif