Crystallography Open Database

Information card for entry 4513935

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Structure parameters

Formula	C29 H25 N O5
Calculated formula	C29 H25 N O5
SMILES	O=C(OC)[C@]1(c2c3c(n(c2[C@@H]([C@H]1c1ccccc1)C(=O)C(=O)OC)C)cccc3)c1ccccc1.O=C(OC)[C@@]1(c2c3c(n(c2[C@H]([C@@H]1c1ccccc1)C(=O)C(=O)OC)C)cccc3)c1ccccc1
Title of publication	Double C–H Functionalization of Indoles via Three-Component Reactions/CuCl2-Catalyzed Aerobic Dehydrogenative Coupling for the Synthesis of Polyfunctional Cyclopenta[b]indoles
Authors of publication	Jiang, Liqin; Jin, Weifeng; Hu, Wenhao
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	9
Pages of publication	6146
a	9.2103 ± 0.0004 Å
b	9.7574 ± 0.0004 Å
c	14.5275 ± 0.0006 Å
α	75.23 ± 0.001°
β	88.275 ± 0.001°
γ	69.461 ± 0.001°
Cell volume	1179.64 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
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.	4513935.cif
186245	2016-09-07	cif/ Updating files of 4513935 Original log message: Adding full bibliography for 4513935.cif.	4513935.cif
185830	2016-08-17	cif/ Adding structures of 4513935 via cif-deposit CGI script.	4513935.cif