Crystallography Open Database

Information card for entry 4514048

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Structure parameters

Formula	C21 H26 N2 O5
Calculated formula	C21 H26 N2 O5
SMILES	O=C(OC)c1ccc2cc3n(c2c1)C(=O)N[C@]3(C(=O)OC(C(C)C)C(C)C)C
Title of publication	Enantioselective C–H Annulation of Indoles with Diazo Compounds through a Chiral Rh(III) Catalyst
Authors of publication	Chen, Xiaohong; Yang, Shujing; Li, Helong; Wang, Bo; Song, Guoyong
Journal of publication	ACS Catalysis
Year of publication	2017
Pages of publication	2392
a	22.5768 ± 0.0011 Å
b	8.5784 ± 0.0002 Å
c	12.0175 ± 0.0006 Å
α	90°
β	121.047 ± 0.006°
γ	90°
Cell volume	1994.04 ± 0.19 Å³
Cell temperature	105.1 K
Ambient diffraction temperature	105.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514048.cif
192784	2017-03-03	cif/ Adding structures of 4514048 via cif-deposit CGI script.	4514048.cif