Crystallography Open Database

Information card for entry 8105031

Preview

Coordinates	8105031.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Crystal structure of 12-(2-hydroxybenzoyl)benzo[f]pyrido[1,2-a]indole-6,11-dione
Formula	C23 H13 N O4
Calculated formula	C23 H13 N O4
SMILES	O=C1c2n3ccccc3c(c2C(=O)c2ccccc12)C(=O)c1c(O)cccc1
Title of publication	Crystal structure of 12-(2-hydroxybenzoyl)benzo[f]pyrido[1,2-a]indole-6,11-dione, C23H13NO4
Authors of publication	Luo, Peng; Chittiboyina, Amar G.; Wang, Mei; Khan, Ikhlas A.; Pan, Wei-Gao; Wei, Wan-Xing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	105 - 107
a	11.6537 ± 0.0006 Å
b	5.1315 ± 0.0002 Å
c	26.8047 ± 0.0013 Å
α	90°
β	96.266 ± 0.003°
γ	90°
Cell volume	1593.37 ± 0.13 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 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	0.0875
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
274343 (current)	2022-04-05	cif/ Adding structures of 8105031 via cif-deposit CGI script.	8105031.cif