Crystallography Open Database

Information card for entry 1519198

1519197 << 1519198 >> 1519199

Preview

Coordinates	1519198.cif

Structure parameters

Formula	C22 H25 N7 O5
Calculated formula	C22 H25 N7 O5
SMILES	O=C(NCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)Cn1c2c(nc([nH]c2=O)NC(=O)C(C)C)nc1
Title of publication	C22H25N7O5
Authors of publication	North, Michael; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1998
Pages of publication	749
a	15.6546 ± 0.0004 Å
b	12.8752 ± 0.0004 Å
c	11.5653 ± 0.0006 Å
α	90°
β	97.682 ± 0.003°
γ	90°
Cell volume	2310.14 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0977
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519198.cif
135515	2015-05-05	cif/ Adding structures of 1519198 via cif-deposit CGI script.	1519198.cif