Crystallography Open Database

Information card for entry 7111096

Preview

Coordinates	7111096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O2
Calculated formula	C14 H19 N O2
SMILES	[C@@H]1(CC[C@H]1C(=O)N[C@@H](CO)c1ccccc1)C
Title of publication	(1R,2S)-(+)-cis-1-Methoxycarbonyl-2-methylcyclobutane
Authors of publication	Alexander, Jacob S.; Baldwin, John E.; Burrell, Richard C.; Ruhlandt-Senge, Karin
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	22
Pages of publication	2201
a	9.4318 ± 0.0002 Å
b	9.4318 ± 0.0002 Å
c	27.989 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2489.87 ± 0.1 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
180224 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10.	7111096.cif
96231	2014-01-29	cif/ Adding structures of 7111096 via cif-deposit CGI script.	7111096.cif