Crystallography Open Database

Information card for entry 2004966

2004965 << 2004966 >> 2004967

Preview

Coordinates	2004966.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1S,6R,9S)-6-Benzamido-9-hydroxymethyl-8-oxabicyclo[4.3.0]non-3-en-7-one
Formula	C16 H17 N O4
Calculated formula	C16 H17 N O4
SMILES	O=C1O[C@@H]([C@@H]2[C@]1(NC(=O)c1ccccc1)CC=CC2)CO
Title of publication	A Lactone Derived from an Amino Acid with a Cyclohexyl Skeleton: (1<i>S</i>,6<i>R</i>,9<i>S</i>)-6-Benzamido-9-hydroxymethyl-8-oxabicyclo[4.3.0]non-3-en-7-one
Authors of publication	Buñuel, E.; Cativiela, C.; Díaz-de-Villegas, M. D.; Gálvez, J. A.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	6
Pages of publication	1456 - 1458
a	6.884 ± 0.001 Å
b	8.809 ± 0.002 Å
c	12.17 ± 0.002 Å
α	90°
β	91.99 ± 0.03°
γ	90°
Cell volume	737.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for all reflections	0.133
Weighted residual factors for significantly intense reflections	0.0908
Goodness-of-fit parameter for all reflections	1.039
Goodness-of-fit parameter for significantly intense reflections	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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