Crystallography Open Database

Information card for entry 2003255

2003254 << 2003255 >> 2003256

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Coordinates	2003255.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(Trimethylsilyl)methyl Tetracylo[5.4.0.0^6,10^.0^9,11^] Undecan-4-yl 3,5-Dinitrobenzoate
Formula	C22 H28 N2 O6 Si
Calculated formula	C22 H28 N2 O6 Si
SMILES	[Si](C[C@@H]1C[C@H]2[C@H]3[C@@H](C[C@H]1OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)[C@@H]1[C@H](C3)[C@H]21)(C)(C)C
Title of publication	4-[(Trimethylsilyl)methyl]tetracyclo[5.4.0.0^6,10^.0^9,11^]undec-3-yl 3,5-Dinitrobenzoate
Authors of publication	Lautens, M.; Lough, A. J.; Tam, W.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	3
Pages of publication	471 - 473
a	11.408 ± 0.002 Å
b	11.495 ± 0.002 Å
c	17.672 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2317.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections	0.1279
Weighted residual factors for significantly intense reflections	0.1092
Goodness-of-fit parameter for all reflections	1.024
Goodness-of-fit parameter for significantly intense reflections	1.113
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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