Crystallography Open Database

Information card for entry 7153468

Preview

Coordinates	7153468.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	12b-Hydroxy-3,4-dimethoxy-5,12b-dihydro-6H-isoindolo(1,2- a)isoquinolin-8-one
Chemical name	12b-Hydroxy-3,4-dimethoxy-5,12b-dihydro-6H-isoindolo[1,2-a]isoquinolin-8-one
Formula	C18 H17 N O4
Calculated formula	C18 H17 N O4
SMILES	c12c(C3(N(C(=O)c4c3cccc4)CC2)O)ccc(OC)c1OC
Title of publication	An unusual reactivity of BBr(3): Accessing tetrahydroisoquinoline units from N-phenethylimides.
Authors of publication	Selvakumar, Jayaraman; Makriyannis, Alexandros; Ramanathan, Chinnasamy Ramaraj
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	18
Pages of publication	4056 - 4058
a	8.0395 ± 0.0002 Å
b	8.2771 ± 0.0003 Å
c	11.8814 ± 0.0003 Å
α	102.552 ± 0.002°
β	95.117 ± 0.002°
γ	102.507 ± 0.002°
Cell volume	745.68 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180320 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/34.	7153468.cif
93785	2014-01-13	cif/ Adding structures of 7153468, 7153469, 7153470, 7153471, 7153472, 7153473 via cif-deposit CGI script.	7153468.cif