Crystallography Open Database

Information card for entry 7155869

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Structure parameters

Chemical name	1a
Formula	C31 H22 O
Calculated formula	C31 H22 O
SMILES	c1(=O)c(c2c3c(cccc3)c3c(c2c1c1c(cccc1)C)cccc3)c1c(cccc1)C
Title of publication	Tetrasubstituted Cyclopentadienones as Suitable Enantiopure Ligands with Axial Chirality
Authors of publication	Prati, Luca; Mancinelli, Michele; Ciogli, Alessia; Mazzanti, Andrea
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	19.134 ± 0.01 Å
b	10.392 ± 0.004 Å
c	10.998 ± 0.005 Å
α	90°
β	98.116 ± 0.01°
γ	90°
Cell volume	2164.9 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155869.cif
200769	2017-09-12	cif/ Adding structures of 7155869 via cif-deposit CGI script.	7155869.cif