Crystallography Open Database

Information card for entry 1547195

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Structure parameters

Formula	C14 H16 O4
Calculated formula	C14 H16 O4
SMILES	O(C1(OC)[C@]23[C@@H](C(=O)C=C3C)C[C@H](C1=O)C=C2)C.O(C1(OC)[C@@]23[C@H](C(=O)C=C3C)C[C@@H](C1=O)C=C2)C
Title of publication	Double-Diels-Alder Approach to Maoecrystal V. Unexpected C-C Bond-Forming Fragmentations of the [2.2.2]-Bicyclic Core.
Authors of publication	Smith, Brandon R.; Njardarson, Jon T.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5316 - 5319
a	11.3435 ± 0.0013 Å
b	12.4428 ± 0.0013 Å
c	18.028 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2544.6 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.0752
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547195.cif
202775	2017-11-07	cif/ Updating files of 1547195, 1547196 Original log message: Adding full bibliography for 1547195--1547196.cif.	1547195.cif
200945	2017-09-16	cif/ Adding structures of 1547195 via cif-deposit CGI script.	1547195.cif