Crystallography Open Database

Information card for entry 4026902

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Structure parameters

Formula	C15 H19 F2 N O3
Calculated formula	C15 H19 F2 N O3
SMILES	FC1(F)[C@]2(N[C@@H]([C@H](O)[C@H]1OCc1ccccc1)CCC2)O.FC1(F)[C@@]2(N[C@H]([C@@H](O)[C@@H]1OCc1ccccc1)CCC2)O
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	11.428 ± 0.003 Å
b	24.352 ± 0.006 Å
c	10.474 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2914.9 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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.	4026902.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.	4026902.cif
80960	2013-04-11	cif/ Adding structures of 4026902 via cif-deposit CGI script.	4026902.cif