Crystallography Open Database

Information card for entry 1570171

Preview

Coordinates	1570171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O5
Calculated formula	C19 H19 Br O5
SMILES	Br[C@]12CCCC3=C1[C@@H](OC3=O)C[C@H]([C@]12C(=O)O[C@@H](C1)c1cocc1)C
Title of publication	Enantioselective and collective total synthesis of pentacyclic 19-<i>nor</i>-clerodanes.
Authors of publication	Zhang, Zhi-Mao; Zhang, Junliang; Cai, Quan
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	44
Pages of publication	12598 - 12605
a	6.748 ± 0.0007 Å
b	13.0022 ± 0.0013 Å
c	10.0405 ± 0.0011 Å
α	90°
β	96.872 ± 0.003°
γ	90°
Cell volume	874.61 ± 0.16 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0366
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
288721 (current)	2024-01-06	cif/ Updating files of 1570171, 1570172, 1570173 Original log message: Adding full bibliography for 1570171--1570173.cif.	1570171.cif
287078	2023-10-24	cif/ Adding structures of 1570171, 1570172, 1570173 via cif-deposit CGI script.	1570171.cif