Crystallography Open Database

Information card for entry 1508340

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Structure parameters

Formula	C18 H22 N2 O2
Calculated formula	C18 H22 N2 O2
SMILES	c1c(c2ccccc2n1C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C.c1c(c2ccccc2n1C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
Title of publication	A general method for palladium-catalyzed direct carbonylation of indole with alcohol and phenol.
Authors of publication	Lang, Rui; Shi, Lijun; Li, Dengfeng; Xia, Chungu; Li, Fuwei
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4130 - 4133
a	7.409 ± 0.004 Å
b	11.119 ± 0.006 Å
c	11.366 ± 0.007 Å
α	62.273 ± 0.004°
β	72.327 ± 0.005°
γ	81.717 ± 0.005°
Cell volume	789.7 ± 0.8 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	0.0652
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1131
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.	1508340.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.	1508340.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508340.cif
66321	2012-09-09	cif/ Adding structures of 1508340 via cif-deposit CGI script.	1508340.cif