Crystallography Open Database

Information card for entry 1513926

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Structure parameters

Formula	C56 H76 F9 N3 O16
Calculated formula	C56 H76 F9 N3 O16
SMILES	O=C1OCC([C@H](N1)[C@@H]([C@](c1ccc(cc1)C(F)(F)F)(O)C)O)(C)C.O=C1OCC([C@@H](N1)[C@H]([C@@](c1ccc(cc1)C(F)(F)F)(O)C)O)(C)C.CCOC(=O)C.CCOC(=O)C
Title of publication	Aminodiols via Stereocontrolled Oxidation of Methyleneaziridines.
Authors of publication	Rigoli, Jared W.; Guzei, Ilia A.; Schomaker, Jennifer M.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1696 - 1699
a	13.7974 ± 0.0009 Å
b	14.6937 ± 0.0012 Å
c	15.3341 ± 0.0012 Å
α	95.649 ± 0.004°
β	97.703 ± 0.004°
γ	95.445 ± 0.004°
Cell volume	3047.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1513926.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.	1513926.cif
107891	2014-03-23	cif/ Adding structures of 1513926 via cif-deposit CGI script.	1513926.cif