Crystallography Open Database

Information card for entry 4030957

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Structure parameters

Formula	C29 H28 Br2 O6
Calculated formula	C29 H28 Br2 O6
SMILES	Brc1ccc(C(=O)O[C@@H]2CC[C@@]3([C@@H]([C@@]2(COC(=O)c2ccc(Br)cc2)C)CC=C2[C@H]3COC2=O)C)cc1
Title of publication	Total synthesis of (+)-iresin.
Authors of publication	Wang, Bian-Lin; Gao, Hai-Tao; Li, Wei-Dong Z
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	10
Pages of publication	5296 - 5301
a	6.286 ± 0.0012 Å
b	7.3672 ± 0.0015 Å
c	28.272 ± 0.006 Å
α	90°
β	92.047 ± 0.013°
γ	90°
Cell volume	1308.4 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.074
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	0.84
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030957.cif
138271	2015-06-05	cif/ Updating files of 4030957 Original log message: Adding full bibliography for 4030957.cif.	4030957.cif
136309	2015-05-13	cif/ Adding structures of 4030957 via cif-deposit CGI script.	4030957.cif