Crystallography Open Database

Information card for entry 4501048

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Coordinates	4501048.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1s,6s)-11,13-dioxatricyclo[4.4.3.0^1,6^]trideca-3,8-dien-12-one
Formula	C11 H12 O3
Calculated formula	C11 H12 O3
Title of publication	Interesting Modes of Self-assembly of Achiral 12-Oxo-11,13-dioxa[4.4.3]propellanes in a Noncentrosymmetric Environment
Authors of publication	Mehta, Goverdhan; Sen, Saikat
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	3721
a	11.512 ± 0.002 Å
b	11.456 ± 0.002 Å
c	7.1028 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	936.7 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.215
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4501048.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501048.cif
34741	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501048, 4501049, 4501050 via cif-deposit CGI script.	4501048.cif