Crystallography Open Database

Information card for entry 7153496

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Structure parameters

Formula	C20 H29 N O2 S
Calculated formula	C20 H29 N O2 S
SMILES	S(=O)(=O)([C@H]1CN2CCCC[C@@]3(CCC[C@H]1[C@H]23)CC)c1ccccc1.S(=O)(=O)([C@@H]1CN2CCCC[C@]3(CCC[C@@H]1[C@@H]23)CC)c1ccccc1
Title of publication	Synthesis of the core ring system of the stemona alkaloids by cascade condensation, cyclization, intramolecular cycloaddition.
Authors of publication	Burrell, Adam J. M.; Watson, Luke; Martin, Nathaniel G.; Oram, Niall; Coldham, Iain
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	20
Pages of publication	4530 - 4532
a	13.1393 ± 0.0007 Å
b	7.7782 ± 0.0004 Å
c	17.9896 ± 0.0009 Å
α	90°
β	102.927 ± 0.003°
γ	90°
Cell volume	1791.94 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0615
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153496.cif
180320	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/34.	7153496.cif
93799	2014-01-13	cif/ Adding structures of 7153495, 7153496 via cif-deposit CGI script.	7153496.cif