Crystallography Open Database

Information card for entry 8106933

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Coordinates	8106933.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-fluorophenyl)-11,13-dihydro-1H-benzo[h]indazolo[6,7-b] [1, 6]naphthyridin-12(6H)-one - dimethylformamide - water (1/2/1)
Formula	C29 H31 F N6 O4
Calculated formula	C29 H31 F N6 O4
Title of publication	Crystal structure of 13-(4-fluorophenyl)-11,13-dihydro-1H-benzo[h]indazolo[6,7-b] [1, 6]naphthyridin-12(6H)-one — dimethylformamide — water (1/2/1), C29H31FN6O4
Authors of publication	Xie, Heng-Shen; Wang, Jun-qiang; Su, Ling; Lu, Jing-yang; Zhao, Xiao-qian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	541 - 543
a	12.405 ± 0.002 Å
b	11.5703 ± 0.0018 Å
c	19.459 ± 0.003 Å
α	90°
β	96.358 ± 0.002°
γ	90°
Cell volume	2775.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0577
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1329
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281845 (current)	2023-03-13	cif/ Adding structures of 8106933 via cif-deposit CGI script.	8106933.cif