Crystallography Open Database

Information card for entry 1504330

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Structure parameters

Chemical name	1-Benzyl-4-isopropyl-7-tosyl-3,4-dihydro-1H-pyrrolo[3,4-b]pyridin-2(6H)-one
Formula	C24 H26 N2 O3 S
Calculated formula	C24 H26 N2 O3 S
SMILES	O=S(=O)(c1[nH]cc2C(CC(=O)N(Cc3ccccc3)c12)C(C)C)c1ccc(cc1)C
Title of publication	[3 + 2] Cycloaddition Reactions in the Synthesis of Triazolo[4,5-b]pyridin-5-ones and Pyrrolo[3,4-b]pyridin-2-ones
Authors of publication	Gao, Yongnian; Lam, Yulin
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2008
Journal volume	10
Journal issue	2
Pages of publication	327
a	14.6152 ± 0.0005 Å
b	8.5366 ± 0.0003 Å
c	17.6486 ± 0.0007 Å
α	90°
β	103.961 ± 0.001°
γ	90°
Cell volume	2136.87 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504330.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504330.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504330.cif
41292	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504329, 1504330 via cif-deposit CGI script.	1504330.cif