Crystallography Open Database

Information card for entry 4036975

Preview

Coordinates	4036975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 N2 O5 S Si
Calculated formula	C36 H52 N2 O5 S Si
SMILES	S(=O)(=O)(N[C@H]1CN([C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]([C@H]1O)OCc1ccccc1)Cc1ccccc1)c1ccc(cc1)C
Title of publication	Asymmetric Syntheses of (-)-ADMJ and (+)-ADANJ: 2-Deoxy-2-amino Analogues of (-)-1-Deoxymannojirimycin and (+)-1-Deoxyallonojirimycin.
Authors of publication	Davies, Stephen G.; Figuccia, Aude L. A.; Fletcher Paul, Ai M.; Roberts, M.; Thomson, James E.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	15
Pages of publication	6481 - 6495
a	14.6607 ± 0.0002 Å
b	15.61716 ± 0.00019 Å
c	31.711 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7260.5 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for all reflections	0.0916
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.0003
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235498 (current)	2019-11-23	cif/ Adding structures of 4036973, 4036974, 4036975 via cif-deposit CGI script.	4036975.cif