Crystallography Open Database

Information card for entry 1553255

Preview

Coordinates	1553255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O3
Calculated formula	C12 H11 N O3
SMILES	O=C1N(C(=O)c2c1cccc2)[C@H](C=C)CO
Title of publication	Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors.
Authors of publication	Xue, Yu; Song, Peiran; Song, Zilan; Wang, Aoli; Tong, Linjiang; Geng, Meiyu; Ding, Jian; Liu, Qingsong; Sun, Liping; Xie, Hua; Zhang, Ao
Journal of publication	Journal of medicinal chemistry
Year of publication	2018
Journal volume	61
Journal issue	10
Pages of publication	4608 - 4627
a	6.917 ± 0.0003 Å
b	8.4769 ± 0.0003 Å
c	18.1729 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1065.56 ± 0.07 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234013 (current)	2019-11-23	cif/ Adding structures of 1553255 via cif-deposit CGI script.	1553255.cif