Crystallography Open Database

Information card for entry 4036328

Preview

Structure parameters

Formula	C26 H36 O7
Calculated formula	C26 H36 O7
SMILES	O=C1C(C(O)=C(C(=O)C1(C)C)C(c1c(O)c(C(=O)CC(C)C)c(O)cc1O)CC(C)C)(C)C
Title of publication	Divergent Total Syntheses of Rhodomyrtosones A and B.
Authors of publication	Gervais, Anais; Lazarski, Kiel E.; Porco, Jr, John A
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	19
Pages of publication	9584 - 9591
a	10.9488 ± 0.0003 Å
b	11.2504 ± 0.0003 Å
c	20.0504 ± 0.0005 Å
α	90°
β	94.903 ± 0.002°
γ	90°
Cell volume	2460.74 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.202
Weighted residual factors for all reflections included in the refinement	0.2215
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036328.cif
234555	2019-11-23	cif/ Adding structures of 4036328 via cif-deposit CGI script.	4036328.cif