Crystallography Open Database

Information card for entry 4514034

Preview

Coordinates	4514034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H30 N6 O4
Calculated formula	C16 H30 N6 O4
SMILES	O(C(=O)NNC(c1n(nnn1)C(C(=O)OC)CC(C)C)(C)C)C(C)(C)C
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	22.7944 ± 0.0008 Å
b	7.5374 ± 0.0002 Å
c	12.1001 ± 0.0004 Å
α	90°
β	102.072 ± 0.004°
γ	90°
Cell volume	2032.95 ± 0.12 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 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	0.0585
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
204145 (current)	2017-12-11	cif/4/ Updating space group information in entries 4345965, 4345966, 4345967, 4345968, 4345969, 4345970, 4345971, 4345972, 4345973, 4512502, 4512503, 4514034, 4514035.	4514034.cif
194775	2017-04-04	cif/ Updating files of 4514032, 4514033, 4514034, 4514035, 4514036 Original log message: Adding full bibliography for 4514032--4514036.cif.	4514034.cif
192241	2017-02-18	cif/ Adding structures of 4514034 via cif-deposit CGI script.	4514034.cif