Crystallography Open Database

Information card for entry 7157351

Preview

Coordinates	7157351.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)[C@@H]2C[C@H](CC4)C2(C)C)C(C(=O)CC3)(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	6.7572 ± 0.0004 Å
b	14.284 ± 0.0007 Å
c	23.8212 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2299.2 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
250357 (current)	2020-04-05	cif/ Updating files of 7157350, 7157351 Original log message: Adding full bibliography for 7157350--7157351.cif.	7157351.cif
248200	2020-02-15	cif/ Adding structures of 7157350, 7157351 via cif-deposit CGI script.	7157351.cif