Crystallography Open Database

Information card for entry 4038544

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Structure parameters

Formula	C14 H23 I O3 Si
Calculated formula	C14 H23 I O3 Si
SMILES	I[C@@]12C(=O)[C@](CC[C@H]2C1)(C(=O)OCC[Si](C)(C)C)C.I[C@]12C(=O)[C@@](CC[C@@H]2C1)(C(=O)OCC[Si](C)(C)C)C
Title of publication	Development of a Convergent Enantioselective Synthetic Route to (-)-Myrocin G.
Authors of publication	Tomanik, Martin; Economou, Christos; Frischling, Madeline C.; Xue, Mengzhao; Marks, Victoria A.; Mercado, Brandon Q.; Herzon, Seth B.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	14
Pages of publication	8952 - 8989
a	21.9715 ± 0.0015 Å
b	6.3739 ± 0.0004 Å
c	12.0779 ± 0.0007 Å
α	90°
β	92.562 ± 0.006°
γ	90°
Cell volume	1689.75 ± 0.18 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0402
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038544.cif
254780	2020-08-04	cif/ Updating files of 4038544, 4038545, 4038546, 4038547, 4038548, 4038549 Original log message: Adding full bibliography for 4038544--4038549.cif.	4038544.cif
253697	2020-07-04	cif/ Adding structures of 4038544, 4038545, 4038546, 4038547, 4038548, 4038549 via cif-deposit CGI script.	4038544.cif