Crystallography Open Database

Information card for entry 1573077

Preview

Coordinates	1573077.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3a<i>H</i>,4<i>H</i>,5<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-Cycloocta[<i>d</i>][1,3]dioxole-2-thione
Formula	C9 H12 O2 S
Calculated formula	C9 H12 O2 S
Title of publication	3aH,4H,5H,8H,9H,9aH-Cycloocta[d][1,3]dioxole-2-thione
Authors of publication	Schollmeyer, Dieter; Kammler, Claudia; Detert, Heiner
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	11
Pages of publication	x241019
a	7.5555 ± 0.0009 Å
b	15.7119 ± 0.0017 Å
c	7.4892 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	889.05 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1573077.cif
295857	2024-11-09	cif/ Adding structures of 1573077 via cif-deposit CGI script.	1573077.cif