Crystallography Open Database

Information card for entry 1503453

Preview

Coordinates	1503453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O
Calculated formula	C21 H21 N O
SMILES	O=C1N2C(=C3[C@]1(C[C@H]1CCCCC1=C3)C)C=Cc1c2cccc1.O=C1N2C(=C3[C@@]1(C[C@@H]1CCCCC1=C3)C)C=Cc1c2cccc1
Title of publication	Facile synthesis of tetrahydro-1H-isoindolones via a sequential three-component copper-catalyzed coupling/propargyl-allenyl isomerization/[4 + 2] cyclization reaction.
Authors of publication	Cao, Jian; Huang, Xian
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	5048 - 5051
a	11.5025 ± 0.0012 Å
b	9.3758 ± 0.001 Å
c	15.054 ± 0.0016 Å
α	90°
β	101.188 ± 0.002°
γ	90°
Cell volume	1592.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0689
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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.	1503453.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503453.cif
37320	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503453 via cif-deposit CGI script.	1503453.cif