Crystallography Open Database

Information card for entry 4514033

Preview

Coordinates	4514033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 N6 O
Calculated formula	C9 H14 N6 O
SMILES	O=C1NNC2(CCCCC2)c2nnnn2C1
Title of publication	Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.
Authors of publication	Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander
Journal of publication	ACS combinatorial science
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	193 - 198
a	10.7348 ± 0.0005 Å
b	9.1446 ± 0.0003 Å
c	11.7753 ± 0.0006 Å
α	90°
β	116.418 ± 0.006°
γ	90°
Cell volume	1035.22 ± 0.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0624
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
194775 (current)	2017-04-04	cif/ Updating files of 4514032, 4514033, 4514034, 4514035, 4514036 Original log message: Adding full bibliography for 4514032--4514036.cif.	4514033.cif
192240	2017-02-18	cif/ Adding structures of 4514033 via cif-deposit CGI script.	4514033.cif