Crystallography Open Database

Information card for entry 2003449

2003448 << 2003449 >> 2003450

Preview

Coordinates	2003449.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1R, 2R, 3R, 4R, 7R*)-2,4,7-trimethylcyclohept-5-ene-1,3-diol
Formula	C10 H18 O2
Calculated formula	C10 H18 O2
SMILES	[C@H]1(C([C@H]([C@H](C=C[C@@H]1C)C)O)C)O.[C@@H]1(C([C@@H]([C@@H](C=C[C@H]1C)C)O)C)O
Title of publication	Product of an <i>S</i>~<i>N~</i>2' Ring-Opening Reaction, (1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>R</i>,7<i>R</i>*)-2,4,7-Trimethylcyclohept-5-ene-1,3-diol
Authors of publication	Colucci, J.; Gajda, C.; Lautens, M.; Lough, A. J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	5
Pages of publication	912 - 914
a	19.942 ± 0.003 Å
b	19.942 ± 0.003 Å
c	10.294 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4093.8 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1651
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.1092
Weighted residual factors for significantly intense reflections	0.0785
Goodness-of-fit parameter for all reflections	1.012
Goodness-of-fit parameter for significantly intense reflections	1.158
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.