Crystallography Open Database

Information card for entry 4113384

Preview

Coordinates	4113384.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans (1R,2R)-2-hydroxy-1-cycloheptanecarboxylic acid form B
Formula	C8 H14 O3
Calculated formula	C8 H14 O3
SMILES	O[C@H]1[C@@H](CCCCC1)C(=O)O.O[C@@H]1[C@H](CCCCC1)C(=O)O
Title of publication	Dipole-Induced Polymorphs of trans-2-Hydroxycycloheptanecarboxylic Acid with Virtually the Same Unit Cell
Authors of publication	Alajos Kálmán; László Fábián; Gyula Argay; Gábor Bernáth; Zsuzsanna Gyarmati
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	34 - 35
a	21.185 ± 0.002 Å
b	6.826 ± 0.001 Å
c	5.889 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	851.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Sample thermal history	Second dipole-induced polymorph
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
178904 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/33.	4113384.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113384.cif
66616	2012-09-12	cif/ Adding structures of 4113384 via cif-deposit CGI script.	4113384.cif