Crystallography Open Database

Information card for entry 1543099

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Structure parameters

Chemical name	3a-hydroxy-11a-methyl-10-phenyl-3,3a,11,11a-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-b]isoquinoline-1,5(2H)-dione
Formula	C22 H19 N O3
Calculated formula	C22 H19 N O3
SMILES	C[C@]12C(=O)CC[C@]1(n1c(C2)c(c2c(c1=O)cccc2)c1ccccc1)O.C[C@@]12C(=O)CC[C@@]1(n1c(C2)c(c2c(c1=O)cccc2)c1ccccc1)O
Title of publication	Carbonyl-Assisted Reverse Regioselective Cascade Annulation of 2-Acetylenic Ketones Triggered by Ru-Catalyzed C–H Activation
Authors of publication	Gollapelli, Krishna Kumar; Kallepu, Shivakrishna; Govindappa, Nagendra; Nanubolu, Jagadeesh babu; Chegondi, Rambabu
Journal of publication	Chem. Sci.
Year of publication	2016
a	18.7479 ± 0.0011 Å
b	9.6392 ± 0.0006 Å
c	19.3565 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3498 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543099.cif
182055	2016-04-13	cif/ Adding structures of 1543099 via cif-deposit CGI script.	1543099.cif