Crystallography Open Database

Information card for entry 7226201

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Structure parameters

Formula	C32 H36 O3
Calculated formula	C32 H36 O3
SMILES	COc1ccc(cc1)[C@H](c1c(ccc2c1cccc2)O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Title of publication	Expedient Access to Unsymmetrical Triarylmethanes through N-Heterocyclic Carbene Catalysed 1,6-Conjugate Addition of 2-Naphthols to para-Quinone Methides
Authors of publication	Arde, Panjab; Ramasamy, Vijaya Anand
Journal of publication	RSC Adv.
Year of publication	2016
a	10.9865 ± 0.001 Å
b	11.6624 ± 0.001 Å
c	20.9 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2677.9 ± 0.4 Å³
Cell temperature	566 ± 2 K
Ambient diffraction temperature	566.3 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.2027
Weighted residual factors for all reflections included in the refinement	0.2382
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226201.cif
185730	2016-08-10	cif/ Adding structures of 7226201 via cif-deposit CGI script.	7226201.cif