Crystallography Open Database

Information card for entry 7202525

7202524 << 7202525 >> 7202526

Preview

Coordinates	7202525.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	all trans-perhydro-2,3,4a,6,7,8a-naphthalenehexaol monohydrate
Chemical name	all trans-perhydro-2,3,4a,6,7,8a-naphthalenehexaol monohydrate
Formula	C10 H20 O7
Calculated formula	C10 H20 O7
SMILES	O[C@@H]1[C@H](CC2(C(C[C@H]([C@H](O)C2)O)(O)C1)O)O.O
Title of publication	Additive induced polymorphous behavior of a conformationally locked hexol
Authors of publication	Mehta, Goverdhan; Sen, Saikat; Venkatesan, Kailasam
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	2
Pages of publication	144
a	6.663 ± 0.002 Å
b	9.045 ± 0.003 Å
c	10.707 ± 0.003 Å
α	72.385 ± 0.005°
β	81.655 ± 0.005°
γ	69.238 ± 0.005°
Cell volume	574.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180356 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/25.	7202525.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202525.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202525.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202525.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202525.cif