Crystallography Open Database

Information card for entry 4123105

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Structure parameters

Formula	C19 H22 O5
Calculated formula	C19 H22 O5
SMILES	C1(=O)[C@@]23[C@]4(CO1)C(=O)C=CC([C@H]4O[C@@]12C(=O)[C@H]([C@@H](C1)CC3)C)(C)C.C1(=O)[C@]23[C@@]4(CO1)C(=O)C=CC([C@@H]4O[C@]12C(=O)[C@@H]([C@H](C1)CC3)C)(C)C
Title of publication	Enantioselective Synthesis of (-)-Maoecrystal V by Enantiodetermining C-H Functionalization.
Authors of publication	Lu, Ping; Mailyan, Artur; Gu, Zhenhua; Guptill, David; Wang, Hengbin; Davies, Huw M. L.; Zakarian, Armen
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141211134508005
a	6.6033 ± 0.0014 Å
b	26.229 ± 0.006 Å
c	9.322 ± 0.002 Å
α	90°
β	95.63 ± 0.003°
γ	90°
Cell volume	1606.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0642
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	2.033
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123105.cif
179033	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31.	4123105.cif
128643	2014-12-13	cif/ Adding structures of 4123105 via cif-deposit CGI script.	4123105.cif