Crystallography Open Database

Information card for entry 1555715

Preview

Coordinates	1555715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H24 O4
Calculated formula	C13 H24 O4
SMILES	C=CC[C@H]1C[C@@H]([C@@H]([C@H](O1)[C@H](CO)OC)OC)C
Title of publication	Synthetic Studies toward the C14-C29 Fragment of Mirabalin.
Authors of publication	Cornil, Johan; Echeverria, Pierre-Georges; Reymond, Sébastien; Phansavath, Phannarath; Ratovelomanana-Vidal, Virginie; Guérinot, Amandine; Cossy, Janine
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	4534 - 4537
a	8.9435 ± 0.0001 Å
b	8.7011 ± 0.0001 Å
c	9.261 ± 0.0002 Å
α	90°
β	99.32 ± 0.001°
γ	90°
Cell volume	711.162 ± 0.019 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 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	0.0309
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
239046 (current)	2019-11-24	cif/ Adding structures of 1555715 via cif-deposit CGI script.	1555715.cif