Crystallography Open Database

Information card for entry 8104927

Preview

Coordinates	8104927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N O5
Calculated formula	C22 H25 N O5
SMILES	c1c(ccc(c1)C(=O)O[C@@H]1[C@@H]2[C@H]3C(C2)=CCC[C@]3(C=C1)OCCCC)N(=O)=O.c1c(ccc(c1)C(=O)O[C@H]1[C@H]2[C@@H]3C(C2)=CCC[C@@]3(C=C1)OCCCC)N(=O)=O
Title of publication	Crystal structure of (1aS,1a 1 S,2S)-4a-butoxy-1a,1a 1,2,4a,5,6-hexahydro-1H-cyclobuta[de]naphthalen-2-yl-4-nitrobenzoate, C22H25NO5
Authors of publication	Luo, Jiahuan; Zhai, Shengxian; Han, Chuchu; Zhao, Hanwen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	219 - 221
a	15.7241 ± 0.0013 Å
b	7.0223 ± 0.0005 Å
c	18.4613 ± 0.0014 Å
α	90°
β	100.329 ± 0.004°
γ	90°
Cell volume	2005.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274081 (current)	2022-03-29	cif/ Adding structures of 8104927 via cif-deposit CGI script.	8104927.cif