Crystallography Open Database

Information card for entry 4027211

Preview

Coordinates	4027211.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5a
Chemical name	5a
Formula	C23 H17 Br O5
Calculated formula	C23 H17 Br O5
SMILES	O=C1c2ccccc2C(=O)C2=C1CCc1c(O2)c2ccccc2c(c1Br)O.CO
Title of publication	Three Different Dimerizations of 2-Bromo-3-methyl-1,4-naphthoquinones
Authors of publication	Shuhei Azuma; Kazuyuki Nishio; Konomi Kubo; Takahiro Sasamori; Norihiro Tokitoh; Kouji Kuramochi; Kazunori Tsubaki
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4812 - 4820
a	7.4477 ± 0.0003 Å
b	12.7681 ± 0.0005 Å
c	19.9691 ± 0.0007 Å
α	99.9974 ± 0.0015°
β	94.1978 ± 0.0014°
γ	98.252 ± 0.002°
Cell volume	1841.32 ± 0.12 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0683
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178451 (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 4/02/72.	4027211.cif
81279	2013-04-14	cif/ Adding structures of 4027211 via cif-deposit CGI script.	4027211.cif