Crystallography Open Database

Information card for entry 4026881

Preview

Coordinates	4026881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Br N O
Calculated formula	C27 H26 Br N O
SMILES	Brc1ccc([C@H]2[C@@H](N(c3c2cccc3)C(=O)C(C)(C)C)/C=C/c2ccccc2)cc1
Title of publication	Asymmetric Synthesis oftrans-2,3-Disubstituted Indoline Derivatives
Authors of publication	Kyoung Hee Kang; Junghwan Do; Yong Sun Park
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	808 - 812
a	9.4945 ± 0.0019 Å
b	10.87 ± 0.002 Å
c	12.264 ± 0.003 Å
α	90°
β	111.75 ± 0.03°
γ	90°
Cell volume	1175.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0836
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026881.cif
80935	2013-04-11	cif/ Adding structures of 4026881 via cif-deposit CGI script.	4026881.cif