Crystallography Open Database

Information card for entry 4123592

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Structure parameters

Formula	C27 H39 N O4 Si
Calculated formula	C27 H39 N O4 Si
SMILES	[Si](C1=C[C@@H]([C@H]2C[C@H]([C@H]3[C@H]([C@]2(C1)C)CC[C@H](C3)C)OC(=O)c1ccc(N(=O)=O)cc1)C)(C)(C)C
Title of publication	Synthesis of Highly Functionalized Decalins via Metallacycle-Mediated Cross-Coupling.
Authors of publication	Mizoguchi, Haruki; Micalizio, Glenn C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	20
Pages of publication	6624 - 6628
a	13.4286 ± 0.0009 Å
b	9.6835 ± 0.0006 Å
c	21.6664 ± 0.0014 Å
α	90°
β	105.375 ± 0.001°
γ	90°
Cell volume	2716.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123592.cif
190287	2017-01-09	cif/4: Fixing Z values and formulae	4123592.cif
138225	2015-06-05	cif/ Updating files of 4123592 Original log message: Adding full bibliography for 4123592.cif.	4123592.cif
136292	2015-05-13	cif/ Adding structures of 4123592 via cif-deposit CGI script.	4123592.cif