Crystallography Open Database

Information card for entry 1503387

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Structure parameters

Formula	C19 H21 N O4
Calculated formula	C19 H21 N O4
SMILES	n12c(C[C@H]3C(C(=O)OC)(C(=O)OC)CC[C@@H]3C2)cc2c1cccc2.n12c(C[C@@H]3C(C(=O)OC)(C(=O)OC)CC[C@H]3C2)cc2c1cccc2
Title of publication	Electron transfer photoredox catalysis: intramolecular radical addition to indoles and pyrroles.
Authors of publication	Tucker, Joseph W.; Narayanam, Jagan M. R.; Krabbe, Scott W.; Stephenson, Corey R. J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	368 - 371
a	11.495 ± 0.005 Å
b	15.474 ± 0.007 Å
c	9.384 ± 0.004 Å
α	90°
β	99.403 ± 0.006°
γ	90°
Cell volume	1646.7 ± 1.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1947
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1503387.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.	1503387.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503387.cif
37260	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503387 via cif-deposit CGI script.	1503387.cif