Crystallography Open Database

Information card for entry 4036250

Preview

Coordinates	4036250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 N2 O4
Calculated formula	C18 H30 N2 O4
SMILES	O=C(OC(C)(C)C)N[C@H]1[C@@H]2C([C@@H]2[C@@H](NC(=O)OC(C)(C)C)C1)C=C
Title of publication	Preparation of Vinylcyclopropanes by Sodium Mediated Reductive Isomerization of Methylenecyclopropanes.
Authors of publication	Le Jeune, Karel; Chevallier-Michaud, Sabine; Gatineau, David; Giordano, Laurent; Tenaglia, Alphonse; Clavier, Hervé
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8821 - 8829
a	8.9865 ± 0.0004 Å
b	19.5582 ± 0.0008 Å
c	11.7897 ± 0.0004 Å
α	90°
β	91.441 ± 0.004°
γ	90°
Cell volume	2071.5 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0938
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2391
Weighted residual factors for all reflections included in the refinement	0.2509
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation probe	x-ray
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
234451 (current)	2019-11-23	cif/ Adding structures of 4036250 via cif-deposit CGI script.	4036250.cif