Crystallography Open Database

Information card for entry 1508798

Preview

Coordinates	1508798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 Cl N O4
Calculated formula	C23 H24 Cl N O4
SMILES	c1ccccc1C[C@@]1(C(=O)OC)[C@@H]([C@@H]([C@H](c2ccc(cc2)Cl)N1)C(=O)C)C(=O)C.c1ccccc1C[C@]1(C(=O)OC)[C@H]([C@H]([C@@H](c2ccc(cc2)Cl)N1)C(=O)C)C(=O)C
Title of publication	A Facile Access to Enantioenriched Isoindolines via One-Pot Sequential Cu(I)-Catalyzed Asymmetric 1,3-Dipolar Cycloaddition/Aromatization.
Authors of publication	He, Zhaolin; Liu, Tanglin; Tao, Haiyan; Wang, Chun-Jiang
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	24
Pages of publication	6230 - 6233
a	8.9427 ± 0.0014 Å
b	24.682 ± 0.004 Å
c	9.8606 ± 0.0016 Å
α	90°
β	97.843 ± 0.002°
γ	90°
Cell volume	2156.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0641
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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.	1508798.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508798.cif
72267	2013-01-21	cif/ Adding structures of 1508798 via cif-deposit CGI script.	1508798.cif