Crystallography Open Database

Information card for entry 1519334

1519333 << 1519334 >> 1519335

Preview

Coordinates	1519334.cif
External links	PubChem

Structure parameters

Formula	C18 H26 N2 O Si
Calculated formula	C18 H26 N2 O Si
SMILES	[Si]([C@@]12[C@]3(CN(N[C@]3(CC1)C)C(=O)c1ccccc1)C2)(C)(C)C.[Si]([C@]12[C@@]3(CN(N[C@@]3(CC1)C)C(=O)c1ccccc1)C2)(C)(C)C
Title of publication	(3a-Methyl-1a-trimethylsilanyl-hexahydro-4,5-diaza-cyclopropa[c]pentalen-5-yl) -phenyl-methanone
Authors of publication	Gelbrich, Thomas; Patient, Lee; Hursthouse, Michael B.; Kilburn, Jeremy D.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	532
a	21.2704 ± 0.0008 Å
b	7.5887 ± 0.0002 Å
c	11.2915 ± 0.0003 Å
α	90°
β	102.234 ± 0.001°
γ	90°
Cell volume	1781.22 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0889
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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.	1519334.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.	1519334.cif
135685	2015-05-07	cif/ Adding structures of 1519334 via cif-deposit CGI script.	1519334.cif