Crystallography Open Database

Information card for entry 4129324

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Structure parameters

Formula	C15 H23 N O5 S
Calculated formula	C15 H23 N O5 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1[C@H]([C@@H](C)OC1(C)C)[C@@H](CO)O
Title of publication	Total synthesis of legionaminic acid as basis for serological studies.
Authors of publication	Matthies, Stefan; Stallforth, Pierre; Seeberger, Peter H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	8
Pages of publication	2848 - 2851
a	8.964 ± 0.001 Å
b	9.347 ± 0.001 Å
c	19.713 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1651.7 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.1071
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	0.805
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129324.cif
240059	2019-11-25	cif/ Adding structures of 4129324 via cif-deposit CGI script.	4129324.cif