Crystallography Open Database

Information card for entry 1545209

Preview

Coordinates	1545209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H25 N5 O
Calculated formula	C13 H25 N5 O
SMILES	O1CCNC(c2n(nnn2)C(CC(C)(C)C)(C)C)C1
Title of publication	De Novo Assembly of Highly Substituted Morpholines and Piperazines.
Authors of publication	Patil, Pravin; Madhavachary, Rudrakshula; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	642 - 645
a	7.8022 ± 0.001 Å
b	9.7161 ± 0.0012 Å
c	10.898 ± 0.0013 Å
α	72.849 ± 0.011°
β	74.617 ± 0.011°
γ	74.654 ± 0.011°
Cell volume	745.38 ± 0.17 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
204128 (current)	2017-12-10	cif/1/ Updating space group information in entries 1514130, 1516771, 1517310, 1520299, 1520531, 1520575, 1520576, 1545209, 1545210, 1547017, 1547018, 1547824, 1547886, 1548185, 1548240.	1545209.cif
191301	2017-02-04	cif/ Adding structures of 1545209 via cif-deposit CGI script.	1545209.cif