Crystallography Open Database

Information card for entry 4026893

Preview

Coordinates	4026893.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(4-methoxynaphthalen-1-yl)isochroman
Formula	C20 H17 Br O2
Calculated formula	C20 H17 Br O2
SMILES	COc1ccc2cc(ccc2c1C1c2ccccc2CCO1)Br
Title of publication	Oxidative Arylation of Isochroman
Authors of publication	Soo J. Park; Jason R. Price; Matthew H. Todd
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	949 - 955
a	9.7507 ± 0.0002 Å
b	10.7237 ± 0.0003 Å
c	24.61 ± 0.0005 Å
α	96.602 ± 0.0019°
β	96.2797 ± 0.0019°
γ	107.296 ± 0.002°
Cell volume	2412.53 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178447 (current)	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 4/02/68.	4026893.cif
80951	2013-04-11	cif/ Adding structures of 4026893 via cif-deposit CGI script.	4026893.cif