Crystallography Open Database

Information card for entry 4030323

Preview

Coordinates	4030323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 N3 O4
Calculated formula	C19 H25 N3 O4
SMILES	O=C1N(c2ccccc2)[C@H](O)[C@@H]2N1N([C@@H](C=C2)CC)C(=O)OC(C)(C)C
Title of publication	Solvent- and Catalyst-Free Synthesis of Nitrogen-Containing Bicycles through Hemiaminal Formation/Diastereoselective Hetero-Diels-Alder Reaction with Diazenes.
Authors of publication	Crouillebois, Laurence; Pantaine, Loïc; Marrot, Jérôme; Coeffard, Vincent; Moreau, Xavier; Greck, Christine
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	595
a	6.9301 ± 0.0005 Å
b	15.6506 ± 0.0012 Å
c	22.801 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2473 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1195
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.2445
Weighted residual factors for all reflections included in the refinement	0.2656
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030323.cif
130697	2015-02-04	cif/ Updating files of 4030323 Original log message: Adding full bibliography for 4030323.cif.	4030323.cif
128661	2014-12-13	cif/ Adding structures of 4030323 via cif-deposit CGI script.	4030323.cif