Crystallography Open Database

Information card for entry 1529249

Preview

Coordinates	1529249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 O4
Calculated formula	C13 H18 N2 O4
SMILES	O=C1CC[C@]23N(C[C@H](N(C)C(=O)OC)C3)C(=O)[C@H]1C2.O=C1CC[C@@]23N(C[C@@H](N(C)C(=O)OC)C3)C(=O)[C@@H]1C2
Title of publication	Synthesis of Normorphans through an Efficient Intramolecular Carbamoylation of Ketones.
Authors of publication	Diaba, Faïza; Montiel, Juan A.; Serban, Georgeta; Bonjoch, Josep
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3860 - 3863
a	9.4119 ± 0.0002 Å
b	7.6136 ± 0.0002 Å
c	18.3824 ± 0.0005 Å
α	90°
β	104.166 ± 0.001°
γ	90°
Cell volume	1277.2 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
154771 (current)	2015-09-06	cif/ Updating files of 1529249, 1529250 Original log message: Adding full bibliography for 1529249--1529250.cif.	1529249.cif
152394	2015-07-22	cif/ Adding structures of 1529249 via cif-deposit CGI script.	1529249.cif