Crystallography Open Database

Information card for entry 7113430

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Structure parameters

Formula	C41 H31 O3 P
Calculated formula	C41 H31 O3 P
SMILES	P(=O)(c1c2C(Oc3ccccc3c2c(c2ccccc12)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O
Title of publication	Access to 6H-naphtho[2,3-c]chromenes by a palladium-catalyzed reaction of 2-haloaryl allene with 2-alkynylphenol
Authors of publication	Xiaolin Pan; Mo Chen; Liangqing Yao; Jie Wu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5891
a	16.0608 ± 0.0016 Å
b	11.825 ± 0.0012 Å
c	17.8998 ± 0.0018 Å
α	90°
β	112.165 ± 0.002°
γ	90°
Cell volume	3148.3 ± 0.6 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113430.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113430.cif
115023	2014-06-02	cif/ Adding structures of 7113430 via cif-deposit CGI script.	7113430.cif