Crystallography Open Database

Information card for entry 1556249

Preview

Coordinates	1556249.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	227b_f1
Formula	C25 H22 Br N O4
Calculated formula	C25 H22 Br N O4
SMILES	Brc1ccccc1[C@H]1[C@H]2C(=O)C[C@@]3(C)[C@@H]1C(=O)N(C)c1ccccc1C(=O)[C@]2(C)C3=O.Brc1ccccc1[C@@H]1[C@@H]2C(=O)C[C@]3(C)[C@H]1C(=O)N(C)c1ccccc1C(=O)[C@@]2(C)C3=O
Title of publication	Synthesis of indole substituted twistenediones from a 2-quinonyl boronic acid.
Authors of publication	Rojas-Martín, Jaime; Veguillas, Marcos; Ribagorda, María; Carreño, M Carmen
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5686 - 5689
a	8.0904 ± 0.0002 Å
b	27.0158 ± 0.0007 Å
c	9.5814 ± 0.0002 Å
α	90°
β	100.78 ± 0.001°
γ	90°
Cell volume	2057.24 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0403
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243595 (current)	2019-11-26	cif/ Adding structures of 1556249 via cif-deposit CGI script.	1556249.cif