Crystallography Open Database

Information card for entry 2021989

2021988 << 2021989 >> 2021990

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Structure parameters

Formula	C15 H29 N O12
Calculated formula	C15 H29 N O12
SMILES	O([C@@H]1O[C@@H]([C@H]([C@H](O)[C@@H]1O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)CO)C.O
Title of publication	Glycosidic linkage, <i>N</i>-acetyl side-chain, and other structural properties of methyl 2-acetamido-2-deoxy-β-<small>D</small>-glucopyranosyl-(1\ρightarrow 4)-β-<small>D</small>-mannopyranoside monohydrate and related compounds
Authors of publication	Zhang, Wenhui; Meredith, Reagan J.; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	3
a	11.417 ± 0.0006 Å
b	12.6782 ± 0.0006 Å
c	13.2102 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1912.14 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0453
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
248364 (current)	2020-02-21	cif/ hkl/ Adding structures of 2021989 via cif-deposit CGI script.	2021989.cif 2021989.hkl