Crystallography Open Database

Information card for entry 1517284

Preview

Coordinates	1517284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Br N2 O3
Calculated formula	C22 H17 Br N2 O3
SMILES	Brc1c2c(ccc1N1C=C[C@@H]3[C@@H](C)[C@H]1c1cccc(N(=O)=O)c1O3)cccc2
Title of publication	Asymmetric Formation of Bridged Benzoxazocines through an Organocatalytic Multicomponent Dienamine-Mediated One-Pot Cascade.
Authors of publication	Ransborg, Lars Krogager; Overgaard, Mette; Hejmanowska, Joanna; Barfüsser, Sebastian; Jørgensen, Karl Anker; Albrecht, Lukasz
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4182 - 4185
a	7.37972 ± 0.00012 Å
b	14.8985 ± 0.0002 Å
c	16.3419 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1796.74 ± 0.05 Å³
Cell temperature	105 ± 7 K
Ambient diffraction temperature	105 ± 7 K
Number of distinct elements	5
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	0.0306
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517284.cif
123122	2014-09-06	cif/ Updating files of 1517284 Original log message: Adding full bibliography for 1517284.cif.	1517284.cif
121090	2014-08-02	cif/ Adding structures of 1517284 via cif-deposit CGI script.	1517284.cif