Crystallography Open Database

Information card for entry 4134197

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Structure parameters

Formula	C37 H45 N O9
Calculated formula	C37 H45 N O9
SMILES	O1[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C)COCc1ccccc1
Title of publication	Stereospecific Furanosylations Catalyzed by Bis-thiourea Hydrogen-Bond Donors.
Authors of publication	Mayfield, Andrew B.; Metternich, Jan B.; Trotta, Adam H.; Jacobsen, Eric N.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	8
Pages of publication	4061 - 4069
a	11.04683 ± 0.00014 Å
b	9.43212 ± 0.00012 Å
c	16.266 ± 0.0002 Å
α	90°
β	96.9247 ± 0.0012°
γ	90°
Cell volume	1682.47 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134197.cif
258736	2020-11-05	cif/4 Fixing wrong Z values and formulae	4134197.cif
248708	2020-03-04	cif/ Updating files of 4134197 Original log message: Adding full bibliography for 4134197.cif.	4134197.cif
248218	2020-02-16	cif/ Adding structures of 4134197 via cif-deposit CGI script.	4134197.cif