Crystallography Open Database

Information card for entry 1553246

Preview

Coordinates	1553246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 N2 O3.5
Calculated formula	C27 H37 N2 O3.5
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	26.9572 ± 0.0008 Å
b	9.9991 ± 0.0003 Å
c	19.3387 ± 0.0005 Å
α	90°
β	100.974 ± 0.003°
γ	90°
Cell volume	5117.4 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0869
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for all reflections	0.2142
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2134
Goodness-of-fit parameter for all reflections included in the refinement	0.9954
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1553246.cif