Crystallography Open Database

Information card for entry 1550479

Preview

Structure parameters

Formula	C19 H22 O5
Calculated formula	C19 H22 O5
SMILES	O1C(=O)[C@H]2C3=C(C(=O)C[C@H](C3)C(=C)C)CC(=O)[C@@H]3[C@@](O)(C[C@@H]1[C@@H]23)C
Title of publication	Correction: Enantioselective, convergent synthesis of the ineleganolide core by a tandem annulation cascade
Authors of publication	Craig, Robert A.; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.
Journal of publication	Chemical Science
Year of publication	2019
a	22.5468 ± 0.0019 Å
b	10.4722 ± 0.0009 Å
c	7.3277 ± 0.0005 Å
α	90°
β	107.751 ± 0.005°
γ	90°
Cell volume	1647.8 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	1550479.cif
213056	2019-01-15	cif/ Adding structures of 1550479 via cif-deposit CGI script.	1550479.cif