Crystallography Open Database

Information card for entry 1552069

1552068 << 1552069 >> 1552070

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Structure parameters

Formula	C13 H16 O6
Calculated formula	C13 H16 O6
SMILES	C1(=O)[C@@H]2[C@@]3([C@@H](CCC3)C(C2)(C(=O)OC)C(=O)OC)O1.C1(=O)[C@H]2[C@]3([C@H](CCC3)C(C2)(C(=O)OC)C(=O)OC)O1
Title of publication	Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates
Authors of publication	Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	1049 - 1057
a	7.7457 ± 0.0016 Å
b	12.057 ± 0.003 Å
c	14.063 ± 0.003 Å
α	90°
β	98.045 ± 0.002°
γ	90°
Cell volume	1300.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	1552069.cif
216887	2019-07-09	cif/ Adding structures of 1552069 via cif-deposit CGI script.	1552069.cif