Crystallography Open Database

Information card for entry 1516798

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Structure parameters

Formula	C14 H15 Br O4
Calculated formula	C14 H15 Br O4
SMILES	Brc1ccc(C(=O)O[C@@H]([C@H]2COC(=O)[C@@H]2C)C)cc1
Title of publication	Endoplasmic Reticulum Stress Suppressive Compounds from the Edible Mushroom Mycoleptodonoides aitchisonii.
Authors of publication	Choi, Jae-Hoon; Suzuki, Tomohiro; Okumura, Hiroshi; Noguchi, Keiichi; Kondo, Mitsuru; Nagai, Kaoru; Hirai, Hirofumi; Kawagishi, Hirokazu
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	7
Pages of publication	1729 - 1733
a	6.2502 ± 0.00011 Å
b	7.11208 ± 0.00013 Å
c	31.0868 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1381.87 ± 0.04 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.0254
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516798.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516798.cif
121296	2014-08-05	cif/ Updating files of 1516798, 1516799 Original log message: Adding full bibliography for 1516798--1516799.cif.	1516798.cif
118955	2014-07-04	cif/ Adding structures of 1516798 via cif-deposit CGI script.	1516798.cif