Crystallography Open Database

Information card for entry 4027165

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Structure parameters

Formula	C17 H22 Br N O2 S
Calculated formula	C17 H22 Br N O2 S
SMILES	Br[C@@H]1[C@H](N(S(=O)(=O)c2ccc(cc2)C)C[C@H](C1)C)[C@@H](C#C)C
Title of publication	A Piperidine Chiron for the Veratrum Alkaloids
Authors of publication	Douglass F. Taber; Peter W. DeMatteo
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4235 - 4241
a	8.0971 ± 0.0019 Å
b	13.771 ± 0.003 Å
c	16.156 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1801.5 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027165.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027165.cif
81233	2013-04-14	cif/ Adding structures of 4027165 via cif-deposit CGI script.	4027165.cif