Crystallography Open Database

Information card for entry 4026901

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Structure parameters

Formula	C16 H21 F2 N O3
Calculated formula	C16 H21 F2 N O3
SMILES	FC1(F)[C@@]2(O)N([C@@H]([C@H](O)[C@H]1OCc1ccccc1)CCC2)C.FC1(F)[C@]2(O)N([C@H]([C@@H](O)[C@@H]1OCc1ccccc1)CCC2)C
Title of publication	Executing and Rationalizing the Synthesis of a Difluorinated Analogue of a Ring-Expanded Calystegine B2
Authors of publication	Sara H. Kyne; Jonathan A. L. Miles; Jonathan M. Percy; Kuldip Singh
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	991 - 998
a	6.702 ± 0.0018 Å
b	16.936 ± 0.004 Å
c	13.275 ± 0.004 Å
α	90°
β	90.508 ± 0.006°
γ	90°
Cell volume	1506.7 ± 0.7 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	0.1157
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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.	4026901.cif
178448	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 4/02/69.	4026901.cif
80959	2013-04-11	cif/ Adding structures of 4026901 via cif-deposit CGI script.	4026901.cif