Crystallography Open Database

Information card for entry 4026892

Preview

Coordinates	4026892.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(6-bromo-2-methoxynaphthalen-1-yl)isochroman
Formula	C20 H18 O2
Calculated formula	C20 H18 O2
SMILES	O(C)c1ccc(c2ccccc12)C1OCCc2c1cccc2
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	11.606 ± 0.0002 Å
b	18.287 ± 0.0002 Å
c	7.1396 ± 0.0001 Å
α	90°
β	103.762 ± 0.002°
γ	90°
Cell volume	1471.8 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0397
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
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.	4026892.cif
80950	2013-04-11	cif/ Adding structures of 4026892 via cif-deposit CGI script.	4026892.cif