Crystallography Open Database

Information card for entry 4036973

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Structure parameters

Formula	C12 H16 I N O
Calculated formula	C12 H16 I N O
SMILES	I[C@H]1CN(CC[C@H]1O)Cc1ccccc1.I[C@@H]1CN(CC[C@@H]1O)Cc1ccccc1
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	9.9626 ± 0.0002 Å
b	14.5776 ± 0.0004 Å
c	17.0821 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2480.85 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for all reflections	0.0618
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.0031
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.	4036973.cif
235498	2019-11-23	cif/ Adding structures of 4036973, 4036974, 4036975 via cif-deposit CGI script.	4036973.cif