Crystallography Open Database

Information card for entry 4026772

Preview

Coordinates	4026772.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(13R,13aR)-13-hydroxy-7,8,13,13a-tetrahydro-5H-benzo[4,5]azepino[2,1-a] isoindol-5-one
Formula	C17 H15 N O2
Calculated formula	C17 H15 N O2
SMILES	N12C(=O)c3ccccc3[C@H]1[C@@H](O)c1ccccc1CC2.N12C(=O)c3ccccc3[C@@H]1[C@H](O)c1ccccc1CC2
Title of publication	Electroreductive Intramolecular Coupling of Phthalimides with Aromatic Aldehydes: Application to the Synthesis of Lennoxamine
Authors of publication	Naoki Kise; Shinsaku Isemoto; Toshihiko Sakurai
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9856 - 9860
a	10.8606 ± 0.0016 Å
b	8.0593 ± 0.0008 Å
c	15.861 ± 0.002 Å
α	90°
β	105.485 ± 0.006°
γ	90°
Cell volume	1337.9 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178446 (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 4/02/67.	4026772.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026772.cif
40847	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026772 via cif-deposit CGI script.	4026772.cif