Crystallography Open Database

Information card for entry 4038549

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Structure parameters

Formula	C13 H19 I O3
Calculated formula	C13 H19 I O3
SMILES	I[C@@]12C(=O)[C@@](CC[C@@H]1C2)(C(=O)OC(C)(C)C)C.I[C@]12C(=O)[C@](CC[C@H]1C2)(C(=O)OC(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	24.9006 ± 0.0017 Å
b	6.3095 ± 0.0004 Å
c	28.91 ± 0.002 Å
α	90°
β	110.855 ± 0.002°
γ	90°
Cell volume	4244.5 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4038549.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.	4038549.cif
253697	2020-07-04	cif/ Adding structures of 4038544, 4038545, 4038546, 4038547, 4038548, 4038549 via cif-deposit CGI script.	4038549.cif