Crystallography Open Database

Information card for entry 7112549

Preview

Coordinates	7112549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl N O5
Calculated formula	C18 H22 Cl N O5
SMILES	Clc1ccc(C(=O)N2C(=O)O[C@H](C3(OCC(CO3)(C)C)C)[C@H]2C)cc1
Title of publication	Formal asymmetric enone aminohydroxylation: organocatalytic one-pot synthesis of 4,5-disubstituted oxazolidinones
Authors of publication	Cruz, David Cruz; Sánchez-Murcia, Pedro A; Jørgensen, Karl Anker
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2012
Journal volume	48
Journal issue	49
Pages of publication	6112 - 6114
a	10.1884 ± 0.0003 Å
b	8.84867 ± 0.00018 Å
c	10.8335 ± 0.0004 Å
α	90°
β	112.663 ± 0.004°
γ	90°
Cell volume	901.27 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	0.703
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7107856
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210861 (current)	2018-09-12	cif/7/ Updating bibliography in entries 7107856, 7112549. Marking entry 7112549 as a duplicate of entry 7107856.	7112549.cif
180239	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112549.cif
110815	2014-04-20	cif/ Adding structures of 7112549 via cif-deposit CGI script.	7112549.cif