Crystallography Open Database

Information card for entry 8107390

Preview

Coordinates	8107390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Cl2 O5
Calculated formula	C16 H14 Cl2 O5
SMILES	c1(c(cc(c2c1O[C@]1(C2=O)C(=CC(=O)C[C@H]1C)Cl)OC)OC)Cl
Title of publication	The crystal structure of (2R,6′R)-2′,7-dichloro-4,6-dimethoxy-6′-methyl-3H-spiro[benzofuran-2,1′-cyclohexan]-2′-ene-3,4′-dione, C16H14Cl2O5
Authors of publication	Zhang, Meng; Bai, Yu-Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	185 - 187
a	23.2297 ± 0.0005 Å
b	16.3509 ± 0.0003 Å
c	8.73 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3315.89 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.05
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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

Version history

Revision	Date	Message	Files
284497 (current)	2023-06-20	cif/ Adding structures of 8107390 via cif-deposit CGI script.	8107390.cif