Crystallography Open Database

Information card for entry 1503783

Preview

Coordinates	1503783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O2
Calculated formula	C15 H17 N O2
SMILES	C1(=NC2(Cc3c1cccc3)CCC2)C(=O)OCC
Title of publication	Orthogonal synthesis of isoindole and isoquinoline derivatives from organic azides.
Authors of publication	Hui, Benjamin Wei-Qiang; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	3
Pages of publication	729 - 732
a	10.3939 ± 0.0003 Å
b	9.2953 ± 0.0003 Å
c	13.5126 ± 0.0005 Å
α	90°
β	97.486 ± 0.002°
γ	90°
Cell volume	1294.38 ± 0.07 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
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	0.0647
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176729 (current)	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.	1503783.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503783.cif
39073	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503783 via cif-deposit CGI script.	1503783.cif