Crystallography Open Database

Information card for entry 2244099

Preview

Coordinates	2244099.cif
Structure factors	2244099.hkl
Original IUCr paper	HTML

Structure parameters

Common name	(1a<i>S</i>,3a<i>R</i>,4a<i>S</i>,5a<i>R</i>)-15-Acetoxylinden-7(11),8-trieno-12,8-lactone
Chemical name	(4a<i>R</i>,5<i>S</i>,5a<i>R</i>,6a<i>S</i>,6b<i>R</i>)-5-(Acetoxymethyl)-4a,5,5a,6,6a,6b-hexahydro-3,6b-dimethylcyclopropa[2,3]indeno[5,6-<i>b</i>]furan-2(4<i>H</i>)-one
Formula	C17 H20 O4
Calculated formula	C17 H20 O4
SMILES	O=C1OC2=C[C@]3([C@H](CC2=C1C)[C@H]([C@H]1[C@@H]3C1)COC(=O)C)C
Title of publication	Crystal structure and Hirshfeld analysis of (1a<i>S</i>,3a<i>R</i>,4a<i>S</i>,5a<i>R</i>)-15-acetoxylinden-7(11),8-trieno-12,8-lactone
Authors of publication	Lu, Qiang-Qiang; Shi, Xin-Wei; Zhou, Ya-Fu; Cui, Xin-Ai; Wang, Hong
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	6
Pages of publication	1 - 0
a	6.7641 ± 0.0003 Å
b	6.9254 ± 0.0003 Å
c	31.4538 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1473.42 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0842
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275591 (current)	2022-05-21	cif/ hkl/ Adding structures of 2244099 via cif-deposit CGI script.	2244099.cif 2244099.hkl