Crystallography Open Database

Information card for entry 2238625

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Structure parameters

Chemical name	<i>N</i>-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
Formula	C12 H16 F N O2
Calculated formula	C12 H16 F N O2
SMILES	O1[C@@H](C[C@@H](O[C@@H]1C)Nc1c(F)cccc1)C.O1[C@H](C[C@H](O[C@H]1C)Nc1c(F)cccc1)C
Title of publication	<i>N</i>-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
Authors of publication	Fatima, Zeenat; Rambabu, Gottimukkala; Reddy, Bandapalli Palakshi; Vijayakumar, Vijayaparthasarathi; Velmurugan, Devadasan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1524
a	19.6219 ± 0.0013 Å
b	8.1603 ± 0.0006 Å
c	15.2396 ± 0.001 Å
α	90°
β	95.95 ± 0.003°
γ	90°
Cell volume	2427 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238625.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238625.cif
89567	2013-11-06	cif/ Adding structures of 2238625 via cif-deposit CGI script.	2238625.cif