Crystallography Open Database

Information card for entry 1503209

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Structure parameters

Formula	C18 H16 N2 O6
Calculated formula	C18 H16 N2 O6
Title of publication	Stereocontrolled synthesis of contiguous C(sp3)-C(aryl) bonds by lanthanide(III)-catalyzed domino aryl-Claisen [3,3]-sigmatropic rearrangements.
Authors of publication	Ramadhar, Timothy R.; Kawakami, Jun-ichi; Lough, Alan J.; Batey, Robert A.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4446 - 4449
a	16.3276 ± 0.0009 Å
b	9.2926 ± 0.0006 Å
c	11.4092 ± 0.0006 Å
α	90°
β	108.846 ± 0.004°
γ	90°
Cell volume	1638.27 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503209.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.	1503209.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503209.cif
37094	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503209 via cif-deposit CGI script.	1503209.cif