Crystallography Open Database

Information card for entry 1515474

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Structure parameters

Formula	C19 H17 Br N2 O2
Calculated formula	C19 H17 Br N2 O2
SMILES	Brc1cc2c([C@@]3(Nc4c(C3=O)cccc4)CCCO)c[nH]c2cc1
Title of publication	Chiral phosphoric acid-catalysed Friedel–Crafts alkylation reaction of indoles with racemic spiro indolin-3-ones
Authors of publication	Yin, Qin; You, Shu-Li
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	7
Pages of publication	1344
a	7.8404 ± 0.0007 Å
b	10.9935 ± 0.001 Å
c	20.087 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1731.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0764
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515474.cif
176729	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.	1515474.cif
111824	2014-04-28	cif/ Adding structures of 1515474 via cif-deposit CGI script.	1515474.cif