Crystallography Open Database

Information card for entry 1545210

Preview

Coordinates	1545210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N5 O3 S
Calculated formula	C14 H19 N5 O3 S
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	14.5899 ± 0.0006 Å
b	10.9383 ± 0.0003 Å
c	21.1354 ± 0.0011 Å
α	90°
β	108.045 ± 0.005°
γ	90°
Cell volume	3207.1 ± 0.2 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
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	0.0875
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1545210.cif
191302	2017-02-04	cif/ Adding structures of 1545210 via cif-deposit CGI script.	1545210.cif