Crystallography Open Database

Information card for entry 4027122

Preview

Coordinates	4027122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H24 O5
Calculated formula	C35 H24 O5
SMILES	C12(c3cc4ccc(O)cc4cc3Oc3cc4cc(O)ccc4cc13)c1ccccc1C(=O)O2.Cc1ccccc1
Title of publication	Exhaustive Syntheses of Naphthofluoresceins and Their Functions
Authors of publication	Eriko Azuma; Naoko Nakamura; Kouji Kuramochi; Takahiro Sasamori; Norihiro Tokitoh; Ikuko Sagami; Kazunori Tsubaki
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3492 - 3500
a	14.6671 ± 0.0002 Å
b	17.229 ± 0.0002 Å
c	20.9288 ± 0.0003 Å
α	90°
β	108.669 ± 0.0006°
γ	90°
Cell volume	5010.41 ± 0.12 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0568
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
178450 (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 4/02/71.	4027122.cif
81190	2013-04-14	cif/ Adding structures of 4027122 via cif-deposit CGI script.	4027122.cif