Crystallography Open Database

Information card for entry 4027446

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Structure parameters

Common name	frows01
Formula	C28 H26 O6
Calculated formula	C28 H26 O6
SMILES	o1c2cc(OC)cc(OC)c2c2c(OCc3ccc(OC)cc3)c(c3cc(OC)ccc3c12)C
Title of publication	Cycloaromatization Protocol for Synthesis of Polysubstituted Phenol Derivatives: Method Development and Mechanistic Studies
Authors of publication	William T. Spencer; Alison J. Frontier
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7730 - 7736
a	10.897 ± 0.003 Å
b	16.638 ± 0.004 Å
c	12.533 ± 0.003 Å
α	90°
β	91.566 ± 0.005°
γ	90°
Cell volume	2271.4 ± 1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0959
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027446.cif
201982	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.	4027446.cif
178453	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 4/02/74.	4027446.cif
81528	2013-04-15	cif/ Adding structures of 4027446 via cif-deposit CGI script.	4027446.cif