Crystallography Open Database

Information card for entry 1553247

Preview

Coordinates	1553247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 Br N O2
Calculated formula	C11 H12 Br N O2
SMILES	O1CCN(CC1)C(=O)c1ccc(cc1)Br
Title of publication	Four Step Total Synthesis of an H3Receptor Antagonist Using Only Tools Found in a Typical Teaching Laboratory
Authors of publication	Smith, Catherine J.; Mansfield, Steven J.; Anderson, Edward A.; Burton, Jonathan W.
Journal of publication	Journal of Chemical Education
Year of publication	2018
Journal volume	96
Journal issue	1
Pages of publication	137
a	9.9756 ± 0.0003 Å
b	9.9756 ± 0.0003 Å
c	9.8502 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	848.89 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0189
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for all reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0493
Goodness-of-fit parameter for all reflections included in the refinement	1.0009
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234004 (current)	2019-11-23	cif/ Adding structures of 1553246, 1553247, 1553248 via cif-deposit CGI script.	1553247.cif