Crystallography Open Database

Information card for entry 7157350

Preview

Coordinates	7157350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 Br O4
Calculated formula	C25 H31 Br O4
SMILES	Brc1ccc(C(=O)O[C@H]2[C@@]3(O[C@@]4(C2)CC[C@H]2C[C@@H]4C2(C)C)CCC(=O)C3(C)C)cc1
Title of publication	Toward the total synthesis of grayanane diterpene mollanol A by a Prins [3 + 2] strategy.
Authors of publication	Miao, Jianzhuang; Zheng, Yi-Xuan; Wang, Linna; Lu, Shi-Chao; Zhang, Shi-Peng; Gong, Ya-Ling; Xu, Shu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	10
Pages of publication	1877 - 1880
a	6.7495 ± 0.0004 Å
b	24.3185 ± 0.0012 Å
c	14.4757 ± 0.0009 Å
α	90°
β	95.466 ± 0.003°
γ	90°
Cell volume	2365.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0418
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250357 (current)	2020-04-05	cif/ Updating files of 7157350, 7157351 Original log message: Adding full bibliography for 7157350--7157351.cif.	7157350.cif
248200	2020-02-15	cif/ Adding structures of 7157350, 7157351 via cif-deposit CGI script.	7157350.cif