Crystallography Open Database

Information card for entry 2238726

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Structure parameters

Chemical name	<i>N</i>-(4-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](O[C@H](C[C@H]1Nc1ccc(F)cc1)C)C.O1[C@@H](O[C@@H](C[C@@H]1Nc1ccc(F)cc1)C)C
Title of publication	<i>N</i>-(4-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
Authors of publication	Rambabu, Gottimukkala; Fatima, Zeenat; Reddy, Bandapalli Palakshi; Vijayakumar, Vijayaparthasarathi; Velmurugan, Devadasan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1602
a	10.4924 ± 0.001 Å
b	10.0614 ± 0.001 Å
c	11.0379 ± 0.0011 Å
α	90°
β	90.136 ± 0.002°
γ	90°
Cell volume	1165.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	2238726.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.	2238726.cif
91134	2013-12-09	cif/ Adding structures of 2238726 via cif-deposit CGI script.	2238726.cif