Crystallography Open Database

Information card for entry 1554354

Preview

Coordinates	1554354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 O7
Calculated formula	C19 H26 O7
SMILES	O.O=C(O[C@@H]1[C@@]23CO[C@@](O)(C4=CC(=O)CC[C@@H]24)[C@@H](O)[C@@H]3C(C)(C)CC1)C
Title of publication	Structurally diverse diterpenoids from Isodon pharicus
Authors of publication	Hu, Zheng-Xi; Xu, Hou-Chao; Hu, Kun; Liu, Miao; Li, Xiao-Nian; Li, Xing-Ren; Du, Xue; Zhang, Yong-Hui; Puno, Pema-Tenzin; Sun, Han-Dong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	15
Pages of publication	2379
a	6.4711 ± 0.0006 Å
b	15.6577 ± 0.0015 Å
c	9.2786 ± 0.0009 Å
α	90°
β	90.334 ± 0.007°
γ	90°
Cell volume	940.12 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1943
Residual factor for significantly intense reflections	0.1909
Weighted residual factors for significantly intense reflections	0.4189
Weighted residual factors for all reflections included in the refinement	0.4274
Goodness-of-fit parameter for all reflections included in the refinement	1.932
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237151 (current)	2019-11-24	cif/ Adding structures of 1554354, 1554355 via cif-deposit CGI script.	1554354.cif