Crystallography Open Database

Information card for entry 4507982

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Structure parameters

Formula	C11 H11 O2
Calculated formula	C11 H11 O2
Title of publication	Preparative Resolution of (±)-Bis-tetralone by Means of Autoseeded Preferential Crystallization Induced by Solvent Evaporation (ASPreCISE)
Authors of publication	Mahieux, J.; Sanselme, M.; Harthong, S.; Melan, C.; Aronica, C.; Guy, L.; Coquerel, G.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3621
a	8.299 ± 0.002 Å
b	8.299 ± 0.002 Å
c	25.826 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1778.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507982.cif
179615	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/79.	4507982.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507982.cif
87777	2013-08-27	cif/ Adding structures of 4507982 via cif-deposit CGI script.	4507982.cif