Crystallography Open Database

Information card for entry 1554268

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Structure parameters

Formula	C13 H20 O4
Calculated formula	C13 H20 O4
SMILES	O1[C@@]23CCC[C@@H](O)[C@H]4[C@@H]2[C@@H](O)[C@H](C4)[C@@H](OC)[C@@H]13.O1[C@]23CCC[C@H](O)[C@@H]4[C@H]2[C@H](O)[C@@H](C4)[C@H](OC)[C@H]13
Title of publication	Total synthesis of C19-diterpenoid alkaloid: construction of a functionalized ABCDE-ring system
Authors of publication	Liu, Mengchen; Cheng, Chuanxu; Xiong, Weiyan; Cheng, Hang; Wang, Jian-Li; Xu, Liang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	9
Pages of publication	1502
a	10.8545 ± 0.0006 Å
b	11.1988 ± 0.0004 Å
c	10.9655 ± 0.0006 Å
α	90°
β	117.846 ± 0.007°
γ	90°
Cell volume	1178.59 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0516
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.7107 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.	1554268.cif
237078	2019-11-24	cif/ Adding structures of 1554267, 1554268 via cif-deposit CGI script.	1554268.cif