Crystallography Open Database

Information card for entry 4027043

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Structure parameters

Chemical name	7-methoxy-8-(4-methyl-3-furyl)-2H-chromen-2-one
Formula	C15 H21 O4
Calculated formula	C15 H12 O4
SMILES	o1c2c(c(OC)ccc2ccc1=O)c1c(coc1)C
Title of publication	Synthesis of 8-Aryl-Substituted Coumarins Based on Ring-Closing Metathesis and Suzuki-Miyaura Coupling: Synthesis of a Furyl Coumarin Natural Product from Galipea panamensis
Authors of publication	Bernd Schmidt; Stefan Krehl; Alexandra Kelling; Uwe Schilde
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2360 - 2367
a	7.7904 ± 0.0004 Å
b	11.2095 ± 0.0007 Å
c	15.2472 ± 0.0008 Å
α	90°
β	112.16 ± 0.004°
γ	90°
Cell volume	1233.13 ± 0.12 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	3
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	0.0679
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027043.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027043.cif
81111	2013-04-14	cif/ Adding structures of 4027043 via cif-deposit CGI script.	4027043.cif