Crystallography Open Database

Information card for entry 4519401

4519400 << 4519401 >> 4519402

Preview

Coordinates	4519401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H43 N O14
Calculated formula	C25 H43 N O14
SMILES	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)O[C@@H](C#N)c1ccccc1.OCCCCC.O.O
Title of publication	Insights Into the Properties of Amygdalin Solvatomorphs: X-ray Structures, Intermolecular Interactions, and Transformations.
Authors of publication	Zhang, Tingting; Yang, Shiying; Zhang, Baoxi; Yang, Dezhi; Lu, Yang; Du, Guanhua
Journal of publication	ACS omega
Year of publication	2022
Journal volume	7
Journal issue	10
Pages of publication	8906 - 8918
a	9.41201 ± 0.00005 Å
b	7.9414 ± 0.00005 Å
c	19.98256 ± 0.00011 Å
α	90°
β	97.5366 ± 0.0005°
γ	90°
Cell volume	1480.68 ± 0.015 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274258 (current)	2022-04-03	cif/ Adding structures of 4519401 via cif-deposit CGI script.	4519401.cif