Crystallography Open Database

Information card for entry 7229291

Preview

Coordinates	7229291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Br O3
Calculated formula	C27 H33 Br O3
SMILES	Brc1ccc(cc1)C(=O)OC[C@]1(C2=C([C@]3(C)[C@@H](CC2)C[C@@](CC3)(C)C=C)CCC1=O)C
Title of publication	ent-Rosane diterpenoids from Euphorbia milii showing an Epstein–Barr virus lytic replication assay
Authors of publication	Liu, Shao-Nan; Hu, Jiayuan; Tan, Shen H.; Wang, Qian; Xu, Jun; Wang, Yan; Yuan, Yan; Gu, Qiong
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	74
Pages of publication	46938
a	5.86059 ± 0.00007 Å
b	12.67519 ± 0.00017 Å
c	15.73654 ± 0.00019 Å
α	90°
β	94.4504 ± 0.0011°
γ	90°
Cell volume	1165.45 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278046 (current)	2022-09-21	cod/ Updated space group information using the 'cif_filter' program.	7229291.cif
201696	2017-10-05	cif/ Adding structures of 7229291 via cif-deposit CGI script.	7229291.cif