Crystallography Open Database

Information card for entry 2242131

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Structure parameters

Chemical name	(-)-Methyl (<i>R</i>,<i>E</i>)-4-[(2<i>R</i>,4<i>R</i>)-2-amino-2-trichloromethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylbut-2-enoate
Formula	C10 H14 Cl3 N O5
Calculated formula	C10 H14 Cl3 N O5
SMILES	ClC(Cl)(Cl)[C@@]1(N)OC[C@@H](O1)[C@H](O)C=C(C)C(=O)OC
Title of publication	Crystal structure of (–)-methyl (<i>R</i>,<i>E</i>)-4-[(2<i>R</i>,4<i>R</i>)-2-amino-2-trichloromethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylbut-2-enoate
Authors of publication	Oishi, Takeshi; Kidena, Mayu; Sugai, Tomoya; Sato, Takaaki; Chida, Noritaka
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	983 - 986
a	5.8494 ± 0.0004 Å
b	12.6458 ± 0.0008 Å
c	9.5658 ± 0.0006 Å
α	90°
β	104.763 ± 0.002°
γ	90°
Cell volume	684.23 ± 0.08 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242131.cif 2242131.hkl
199109	2017-07-25	cif/ hkl/ Adding structures of 2242131 via cif-deposit CGI script.	2242131.cif 2242131.hkl