Crystallography Open Database

Information card for entry 2023206

2023205 << 2023206 >> 2023207

Preview

Coordinates	2023206.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Bromo-5,7-dimethoxy-2,3-dihydro-1<i>H</i>-inden-1-one
Formula	C11 H11 Br O3
Calculated formula	C11 H11 Br O3
SMILES	Brc1c2c(c(OC)cc1OC)C(=O)CC2
Title of publication	Crystal structure of 4-bromo-5,7-dimethoxy-2,3-dihydro-1H-inden-1-one
Authors of publication	Galla, Sri Hari; Sridhar, Jayalakshmi; Mague, Joel T.; Zhang, Xiaodong; White, Kira D.; Zhang, Qiang; Donahue, James P.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	8
a	7.0928 ± 0.0005 Å
b	14.3933 ± 0.001 Å
c	10.0419 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1025.17 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
293489 (current)	2024-07-20	cif/ Adding structures of 2023206 via cif-deposit CGI script.	2023206.cif