Crystallography Open Database

Information card for entry 2021671

2021670 << 2021671 >> 2021672

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Structure parameters

Common name	αβ-<i>D</i>-Lactose
Chemical name	αβ-<i>D</i>-Lactose
Formula	C12 H22 O11
Calculated formula	C12 H22 O11
SMILES	O([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO.O1[C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1CO
Title of publication	A new crystalline form of αβ-<small>D</small>-lactose prepared by oven drying a concentrated aqueous solution of <small>D</small>-lactose
Authors of publication	Nicholls, Daniel; Elleman, Carole; Shankland, Norman; Shankland, Kenneth
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	7
a	5.0044 ± 0.0003 Å
b	38.6364 ± 0.0014 Å
c	7.6007 ± 0.0004 Å
α	90°
β	106.2 ± 0.005°
γ	90°
Cell volume	1411.26 ± 0.13 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021671.cif 2021671.hkl
216003	2019-06-15	cif/ hkl/ Adding structures of 2021671 via cif-deposit CGI script.	2021671.cif 2021671.hkl