Crystallography Open Database

Information card for entry 7123599

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Structure parameters

Formula	C21 H22 O5
Calculated formula	C21 H22 O5
Title of publication	Synthesis and biological evaluation of structurally diverse α-conformationally restricted chalcones and related analogues.
Authors of publication	Maguire, Casey J.; Carlson, Graham J.; Ford, Jacob W.; Strecker, Tracy E.; Hamel, Ernest; Trawick, Mary Lynn; Pinney, Kevin G.
Journal of publication	MedChemComm
Year of publication	2019
Journal volume	10
Journal issue	8
Pages of publication	1445 - 1456
a	13.8321 ± 0.0007 Å
b	8.4887 ± 0.0003 Å
c	30.2097 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3547.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123599.cif
224643	2019-11-08	cif/ Updating files of 7123599, 7123600, 7123601 Original log message: Adding full bibliography for 7123599--7123601.cif.	7123599.cif
215702	2019-06-05	cif/ Adding structures of 7123599, 7123600, 7123601 via cif-deposit CGI script.	7123599.cif