Crystallography Open Database

Information card for entry 1519270

1519269 << 1519270 >> 1519271

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Coordinates	1519270.cif
External links	PubChem

Structure parameters

Formula	C25 H31 N O6 Si
Calculated formula	C25 H31 N O6 Si
SMILES	[Si](O)(C)(C)[C@@]1(c2ccccc2)C(=C)C[C@@](OCCOC(=O)c2ccc(N(=O)=O)cc2)(CC1)C.[Si](O)(C)(C)[C@]1(c2ccccc2)C(=C)C[C@](OCCOC(=O)c2ccc(N(=O)=O)cc2)(CC1)C
Title of publication	4-Nitrobenzoic acid 2-[4-(hydroxy-dimethyl-silanyl)-1-methyl-3-methylene-4- phenyl-cyclohexyloxy]-ethyl ester
Authors of publication	Gelbrich, Thomas; Peron, G.; Hursthouse, Michael B.; Kilburn, Jeremy D.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	534
a	7.9022 ± 0.0003 Å
b	10.6116 ± 0.0004 Å
c	15.3911 ± 0.0008 Å
α	104.376 ± 0.0017°
β	91.507 ± 0.0015°
γ	90.616 ± 0.002°
Cell volume	1249.58 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2022
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.22
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519270.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519270.cif
135612	2015-05-06	cif/ Adding structures of 1519270 via cif-deposit CGI script.	1519270.cif