Crystallography Open Database

Information card for entry 7160160

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Coordinates	7160160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H102 Cl2 N4 O28
Calculated formula	C81 H102 Cl2 N4 O28
Title of publication	Concise syntheses of (–)-quinocarcinol methyl ester and (–)-oxa-quinocarcinol methyl ester
Authors of publication	Wang, Zhongwen; Song, Tianhang; Wu, Yifan; Ren, Jun
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	11.21139 ± 0.00004 Å
b	12.29166 ± 0.00006 Å
c	29.87147 ± 0.00011 Å
α	90°
β	90.6371 ± 0.0003°
γ	90°
Cell volume	4116.23 ± 0.03 Å³
Cell temperature	138.15 K
Ambient diffraction temperature	138.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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