Crystallography Open Database

Information card for entry 1556258

Preview

Coordinates	1556258.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	froab01
Formula	C27 H33 N O5 S
Calculated formula	C27 H33 N O5 S
SMILES	S(=O)(=O)(n1c2C(=O)[C@@]3([C@@H](c2cc1CCCCCC=CC3)C(C)C)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(n1c2C(=O)[C@]3([C@H](c2cc1CCCCCC=CC3)C(C)C)C(=O)OC)c1ccc(cc1)C
Title of publication	Formal synthesis of (+/-)-roseophilin.
Authors of publication	Bitar, Abdallah Y.; Frontier, Alison J.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	49 - 52
a	15.64 ± 0.002 Å
b	15.55 ± 0.002 Å
c	20.474 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4979.3 ± 1.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
243604 (current)	2019-11-26	cif/ Adding structures of 1556258 via cif-deposit CGI script.	1556258.cif