Crystallography Open Database

Information card for entry 1559135

Preview

Structure parameters

Formula	C15 H30 O4
Calculated formula	C15 H30 O4
SMILES	O[C@H]([C@@H](O)[C@@H](CCCCCCCCCC)C)C(=O)O
Title of publication	Cyclodepsipeptide Alveolaride C: Total Synthesis and Structural Assignment
Authors of publication	Saha, Sanu; Paul, Debobrata; Goswami, Rajib Kumar
Journal of publication	Chemical Science
Year of publication	2020
a	8.38 ± 0.012 Å
b	5.067 ± 0.007 Å
c	19.58 ± 0.03 Å
α	90°
β	94.25 ± 0.04°
γ	90°
Cell volume	829 ± 2 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301.57 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	0.3111
Residual factor for significantly intense reflections	0.1285
Weighted residual factors for significantly intense reflections	0.2632
Weighted residual factors for all reflections included in the refinement	0.3464
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559135.cif
256607	2020-09-22	cif/ Adding structures of 1559135 via cif-deposit CGI script.	1559135.cif