Crystallography Open Database

Information card for entry 4119220

4119219 << 4119220 >> 4119221

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Structure parameters

Formula	C30 H46 Cl2 N2 O11 S
Calculated formula	C30 H46 Cl2 N2 O11 S
SMILES	Cl(=O)(=O)(=O)[O-].S1[C@@]2(C[C@]3(C[NH+]4[C@H](c5ccoc5)CC[C@H]([C@@H]4CC3)C)C1)C[NH+]1[C@H](c3ccoc3)CC[C@H]([C@@H]1CC2)C.[O-]Cl(=O)(=O)=O.O
Title of publication	Synthesis of (-)-Neothiobinupharidine
Authors of publication	Daniel J. Jansen; Ryan A. Shenvi
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	1209 - 1212
a	9.4422 ± 0.0007 Å
b	14.2545 ± 0.0012 Å
c	24.8885 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3349.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0758
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119220.cif
178963	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92.	4119220.cif
103292	2014-02-27	cif/ Adding structures of 4119220 via cif-deposit CGI script.	4119220.cif