Crystallography Open Database

Information card for entry 4029151

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Structure parameters

Formula	C22 H20 O3
Calculated formula	C22 H20 O3
SMILES	O1c2cc(OC)ccc2c2c(C1(c1ccccc1)C)cc(OC)cc2
Title of publication	Substitution Controlled Functionalization of ortho-Bromobenzylic Alcohols via Palladium Catalysis: Synthesis of Chromenes and Indenols.
Authors of publication	Mahendar, Lodi; Satyanarayana, Gedu
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	5
Pages of publication	2059 - 2074
a	17.4301 ± 0.0008 Å
b	16.1897 ± 0.0006 Å
c	6.7149 ± 0.0003 Å
α	90°
β	112.144 ± 0.005°
γ	90°
Cell volume	1755.1 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4029151.cif
178470	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 4/02/91.	4029151.cif
106728	2014-03-15	cif/ Adding structures of 4029151 via cif-deposit CGI script.	4029151.cif