Crystallography Open Database

Information card for entry 7157759

Preview

Coordinates	7157759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl N O6
Calculated formula	C16 H18 Cl N O6
SMILES	Clc1cc2[C@H]3N(C)O[C@](Oc2cc1)(C(=O)OCC)[C@@H]3C(=O)OCC.Clc1cc2[C@@H]3N(C)O[C@@](Oc2cc1)(C(=O)OCC)[C@H]3C(=O)OCC
Title of publication	Intramolecular [3 + 2] nitrone cycloaddition reaction: highly regio and diastereoselective synthesis of bicyclo[3.2.1]octane scaffolds.
Authors of publication	Bakthadoss, Manickam; Mushaf, Mohammad
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	47
Pages of publication	9653 - 9659
a	11.042 ± 0.0005 Å
b	8.8933 ± 0.0005 Å
c	16.9598 ± 0.0012 Å
α	90°
β	95.377 ± 0.005°
γ	90°
Cell volume	1658.12 ± 0.17 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.0578
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
260814 (current)	2021-01-07	cif/ Updating files of 7157759 Original log message: Adding full bibliography for 7157759.cif.	7157759.cif
259445	2020-12-02	cif/ Adding structures of 7157759 via cif-deposit CGI script.	7157759.cif