Crystallography Open Database

Information card for entry 4513555

Preview

Coordinates	4513555.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4
Formula	C15 H12 O6
Calculated formula	C15 H12 O6
SMILES	O.Oc1c(O)c2c(oc(c3ccccc3)cc2=O)cc1O
Title of publication	Insight into the Phase Transformation among Various Solid Forms of Baicalein
Authors of publication	Zhu, Bingqing; Wang, Jian-Rong; Mei, Xuefeng
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4959
a	3.7722 ± 0.0018 Å
b	19.907 ± 0.009 Å
c	16.748 ± 0.009 Å
α	90°
β	95.43 ± 0.04°
γ	90°
Cell volume	1252 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.1117
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.2551
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513555.cif
170036	2015-11-06	cif/ Updating files of 4513554, 4513555, 4513556 Original log message: Adding full bibliography for 4513554--4513556.cif.	4513555.cif
153896	2015-09-03	cif/ Adding structures of 4513555 via cif-deposit CGI script.	4513555.cif