Crystallography Open Database

Information card for entry 1508797

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Structure parameters

Formula	C27 H22 Cl N O4
Calculated formula	C27 H22 Cl N O4
SMILES	c1(ccc(cc1)[C@@H]1c2c([C@@](C(=O)OC)(Cc3ccccc3)N1)c(c1c(c2O)cccc1)O)Cl
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	12.7827 ± 0.0008 Å
b	12.7827 ± 0.0008 Å
c	13.7419 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2245.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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