Crystallography Open Database

Information card for entry 7224566

Preview

Coordinates	7224566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N5 O4
Calculated formula	C20 H21 N5 O4
SMILES	O=C(OC)[C@]1(N2[C@H]([C@H]3C(=O)N(C(=O)[C@@H]13)CC)c1c(n3nncc3C2)cccc1)C.O=C(OC)[C@@]1(N2[C@@H]([C@@H]3C(=O)N(C(=O)[C@H]13)CC)c1c(n3nncc3C2)cccc1)C
Title of publication	A pot-economical and diastereoselective synthesis involving catalyst-free click reaction for fused-triazolobenzodiazepines
Authors of publication	Zhang, Xiaofeng; Zhi, Sanjun; Wang, Wei; Liu, Shuai; Jasinski, Jerry P.; Zhang, Wei
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2642
a	9.9263 ± 0.0003 Å
b	15.4568 ± 0.0005 Å
c	12.4445 ± 0.0004 Å
α	90°
β	96.737 ± 0.003°
γ	90°
Cell volume	1896.16 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0457
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182767 (current)	2016-05-06	cif/ Updating files of 7224566 Original log message: Adding full bibliography for 7224566.cif.	7224566.cif
178071	2016-03-10	cif/ Adding structures of 7224566 via cif-deposit CGI script.	7224566.cif