Crystallography Open Database

Information card for entry 4033326

Preview

Coordinates	4033326.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AMUS127
Formula	C20 H30 N2 O5
Calculated formula	C20 H30 N2 O5
SMILES	O(C(=O)N1CC2=C(C[C@@H]3[C@H]([C@@]12[C@@H](O)C(C)C)C(=O)N(C3=O)C)C)C(C)(C)C.O(C(=O)N1CC2=C(C[C@H]3[C@@H]([C@]12[C@H](O)C(C)C)C(=O)N(C3=O)C)C)C(C)(C)C
Title of publication	Regiodivergent Stereoselective Access to Fused Alkylideneazetidines.
Authors of publication	Music, Arif; Baumann, Andreas N.; Eisold, Michael; Didier, Dorian
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	783 - 792
a	7.4167 ± 0.0003 Å
b	10.5318 ± 0.0005 Å
c	13.811 ± 0.0006 Å
α	99.828 ± 0.002°
β	102.136 ± 0.001°
γ	93.865 ± 0.002°
Cell volume	1033.21 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
227563 (current)	2019-11-12	cif/ Updating files of 4033326 Original log message: Adding full bibliography for 4033326.cif.	4033326.cif
204773	2018-01-06	cif/ Adding structures of 4033326 via cif-deposit CGI script.	4033326.cif