Crystallography Open Database

Information card for entry 1571513

Preview

Coordinates	1571513.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	21159z
Formula	C32 H42 N2 O9 Os Si
Calculated formula	C32 H42 N2 O9 Os Si
SMILES	[Os]12([N](CC[N]1(C)C)(C)C)(O[C@@]13C4=C5C(C(=O)c6cc(OC)c(OC)cc56)=C([Si](C)(C)C)[C@]1(O2)CO[C@]1([C@@H]3C(=O)[C@@H]4C=C1)C)(=O)=O.[Os]12([N](CC[N]1(C)C)(C)C)(O[C@]13C4=C5C(C(=O)c6cc(OC)c(OC)cc56)=C([Si](C)(C)C)[C@@]1(O2)CO[C@@]1([C@H]3C(=O)[C@H]4C=C1)C)(=O)=O
Title of publication	Cascade reactions of HDDA-benzynes with tethered cyclohexadienones: strain-driven events originating from <i>ortho</i>-annulated benzocyclobutenes.
Authors of publication	Chinta, Bhavani Shankar; Sneddon, Dorian S.; Hoye, Thomas R.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	21
Pages of publication	8181 - 8189
a	12.5341 ± 0.0006 Å
b	19.6037 ± 0.0012 Å
c	13.2334 ± 0.0006 Å
α	90°
β	91.919 ± 0.002°
γ	90°
Cell volume	3249.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0477
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
292929 (current)	2024-07-05	cif/ Updating files of 1571511, 1571512, 1571513, 1571514 Original log message: Adding full bibliography for 1571511--1571514.cif.	1571513.cif
291421	2024-05-01	cif/ Adding structures of 1571511, 1571512, 1571513, 1571514 via cif-deposit CGI script.	1571513.cif