Crystallography Open Database

Information card for entry 1504976

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Structure parameters

Formula	C18 H16 O4
Calculated formula	C18 H16 O4
SMILES	O=C(OC)C(C1=Cc2c3ccccc3ccc2C1)C(=O)OC
Title of publication	Lewis acid catalyzed ring-opening intramolecular Friedel-Crafts alkylation of methylenecyclopropane 1,1-diesters.
Authors of publication	Hu, Bao; Xing, Siyang; Wang, Zhongwen
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	23
Pages of publication	5481 - 5484
a	7.9159 ± 0.0016 Å
b	6.2842 ± 0.0013 Å
c	14.983 ± 0.003 Å
α	90°
β	93.66 ± 0.03°
γ	90°
Cell volume	743.8 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504976.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.	1504976.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504976.cif
42514	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504976 via cif-deposit CGI script.	1504976.cif