Crystallography Open Database

Information card for entry 2238676

Preview

Coordinates	2238676.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-(4-Bromophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
Formula	C12 H16 Br N O2
Calculated formula	C12 H16 Br N O2
SMILES	Brc1ccc(N[C@H]2O[C@H](O[C@@H](C)C2)C)cc1.Brc1ccc(N[C@@H]2O[C@@H](O[C@H](C)C2)C)cc1
Title of publication	<i>N</i>-(4-Bromophenyl)-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	o1579
a	9.9367 ± 0.0005 Å
b	13.566 ± 0.0006 Å
c	10.3206 ± 0.0005 Å
α	90°
β	115.543 ± 0.003°
γ	90°
Cell volume	1255.25 ± 0.11 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176798 (current)	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.	2238676.cif
89632	2013-11-06	cif/ Adding structures of 2238676 via cif-deposit CGI script.	2238676.cif