Crystallography Open Database

Information card for entry 1560706

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Structure parameters

Chemical name	1-{3-[(7-Fluoro-9<i>H</i>-pyrimido[4,5-<i>b</i>]indol-4-yl)(methyl)amino]piperidin-1-yl}propan-1-one
Formula	C19 H22 F N5 O
Calculated formula	C19 H22 F N5 O
SMILES	Fc1cc2[nH]c3c(c2cc1)c(ncn3)N(C)C1CCCN(C1)C(=O)CC
Title of publication	1-{3-[(7-Fluoro-9<i>H</i>-pyrimido[4,5-<i>b</i>]indol-4-yl)(methyl)amino]piperidin-1-yl}propan-1-one
Authors of publication	Andreev, Stanislav; Schollmeyer, Dieter; Koch, Pierre
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	2
Pages of publication	x210159
a	10.6982 ± 0.0003 Å
b	19.8473 ± 0.0008 Å
c	16.7642 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3559.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.1099
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560706.cif 1560706.hkl
262301	2021-02-27	cif/ hkl/ Adding structures of 1560706 via cif-deposit CGI script.	1560706.cif 1560706.hkl