Crystallography Open Database

Information card for entry 8106216

Preview

Coordinates	8106216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N5 O2
Calculated formula	C20 H21 N5 O2
SMILES	O(c1c(cccc1)[C@@H]1[C@@H]2C(=CCN(C2)C)C(=C(N)C1(C#N)C#N)C#N)C.O.O(c1c(cccc1)[C@H]1[C@H]2C(=CCN(C2)C)C(=C(N)C1(C#N)C#N)C#N)C.O
Title of publication	Crystal structure of 6-amino-8-(2-methoxy-phenyl)-2-methyl-2,3,8,8a-tetrahydro-1H-iso-quinoline-5,7,7-tricarbonitrile monohydrate, C20H21N5O2
Authors of publication	Quan, Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	559 - 560
a	14.594 ± 0.004 Å
b	9.366 ± 0.005 Å
c	14.147 ± 0.004 Å
α	90°
β	93.749 ± 0.018°
γ	90°
Cell volume	1929.6 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.2131
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
279497 (current)	2022-11-23	cif/ Adding structures of 8106216 via cif-deposit CGI script.	8106216.cif