Crystallography Open Database

Information card for entry 7158044

Preview

Coordinates	7158044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 Br O5
Calculated formula	C24 H32 Br O5
SMILES	BrC[C@H]1[C@@H](C(=O)O[C@@H]1[C@@H]1C([C@@H](OCc2ccc(OC)cc2)C[C@H]1C(=C)C)=C)COC
Title of publication	Total synthesis of cynaropicrin.
Authors of publication	Nakamura, Tenma; Pitna, Dinda B.; Kimura, Kogaku; Yoshimoto, Yukiko; Uchiyama, Tomoya; Mori, Takaya; Kondo, Ryosuke; Hara, Shihori; Egoshi, Yuki; Yamaguchi, Shoya; Suzuki, Noriyuki; Suzuki, Yumiko; Usuki, Toyonobu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	27
Pages of publication	6038 - 6044
a	8.703 ± 0.013 Å
b	9.329 ± 0.014 Å
c	14.17 ± 0.02 Å
α	94.13 ± 0.03°
β	91.26 ± 0.03°
γ	90.13 ± 0.02°
Cell volume	1147 ± 3 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.2234
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
268917 (current)	2021-09-06	cif/ Updating files of 7158044 Original log message: Adding full bibliography for 7158044.cif.	7158044.cif
264749	2021-05-01	cif/ Adding structures of 7158044 via cif-deposit CGI script.	7158044.cif