Crystallography Open Database

Information card for entry 2006299

2006298 << 2006299 >> 2006300

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Structure parameters

Chemical name	cis-1-Cyclohexyl-6-methylene-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan- 4-methyl 3'5'-Dintrobenzoate
Formula	C22 H24 N2 O7
Calculated formula	C22 H24 N2 O7
SMILES	O1[C@@H]([C@@H]2C(=C(CC2=C)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)C1CCCCC1.O1[C@H]([C@H]2C(=C(CC2=C)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)C1CCCCC1
Title of publication	(<i>cis</i>-1-Cyclohexyl-6-methylene-3,5,6,6a-tetrahydro-1<i>H</i>-cyclopenta[<i>c</i>]furan-4-yl)methyl 3,5-Dinitrobenzoate
Authors of publication	Lautens, Mark; Lough, Alan J.; Ren, Yi
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	7
Pages of publication	936 - 938
a	17.489 ± 0.01 Å
b	5.415 ± 0.004 Å
c	21.805 ± 0.012 Å
α	90°
β	95.08 ± 0.02°
γ	90°
Cell volume	2057 ± 2 Å³
Cell temperature	178 ± 2 K
Ambient diffraction temperature	178 ± 2 K
Number of distinct elements	4
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	0.216
Residual factor for significantly intense reflections	0.076
Weighted residual factors for all reflections	0.1038
Weighted residual factors for significantly intense reflections	0.0832
Goodness-of-fit parameter for all reflections	1.141
Goodness-of-fit parameter for significantly intense reflections	1.65
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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