Crystallography Open Database

Information card for entry 1503135

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Structure parameters

Formula	C36 H22 O4
Calculated formula	C36 H22 O4
SMILES	O=C1c2ccccc2Oc2c1c1c(c(c2c2ccccc2)c2ccccc2)cc(cc1)C(=O)c1c(O)cccc1
Title of publication	An efficient approach to functionalized benzo[a]xanthones through reactions of 2-methyl-3-(1-alkynyl)chromones with electron-deficient chromone-fused dienes.
Authors of publication	Gong, Jian; Xie, Fuchun; Chen, Hong; Hu, Youhong
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	17
Pages of publication	3848 - 3851
a	9.799 ± 0.002 Å
b	11.072 ± 0.002 Å
c	13.689 ± 0.003 Å
α	70.157 ± 0.004°
β	78.535 ± 0.004°
γ	70.146 ± 0.004°
Cell volume	1308.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503135.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503135.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503135.cif
37032	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503135 via cif-deposit CGI script.	1503135.cif