Crystallography Open Database

Information card for entry 1545189

Preview

Coordinates	1545189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 N O5
Calculated formula	C25 H25 N O5
SMILES	O=C(C[C@@H]1[C@]2(c3c(N=C2c2ccccc2)cccc3)CC(C1)(C(=O)OC)C(=O)OC)C
Title of publication	Chiral Phosphoric Acid Catalyzed Intramolecular Dearomative Michael Addition of Indoles to Enones.
Authors of publication	Zhou, Yong; Xia, Zi-Lei; Gu, Qing; You, Shu-Li
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	762 - 765
a	11.1099 ± 0.0008 Å
b	11.0682 ± 0.0008 Å
c	17.9212 ± 0.0013 Å
α	90°
β	99.233 ± 0.001°
γ	90°
Cell volume	2175.2 ± 0.3 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
193649 (current)	2017-03-04	cif/ Updating files of 1545189 Original log message: Adding full bibliography for 1545189.cif.	1545189.cif
191199	2017-02-02	cif/ Adding structures of 1545189 via cif-deposit CGI script.	1545189.cif