Crystallography Open Database

Information card for entry 1546004

Preview

Coordinates	1546004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 N O6
Calculated formula	C21 H33 N O6
SMILES	C(=O)(N1[C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@@H]2[C@@H]2[C@H]1[C@H]2C(=O)OC(C)(C)C)OC(C)(C)C.C(=O)(N1[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]2[C@H]2[C@@H]1[C@@H]2C(=O)OC(C)(C)C)OC(C)(C)C
Title of publication	Enantioselective Three-Step Synthesis of Homo-β-proline: A Donor-Acceptor Cyclopropane as Key Intermediate.
Authors of publication	Pilsl, Ludwig K. A.; Ertl, Thomas; Reiser, Oliver
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	10
Pages of publication	2754 - 2757
a	5.7733 ± 0.0002 Å
b	9.1531 ± 0.0004 Å
c	41.7797 ± 0.0019 Å
α	90°
β	91.716 ± 0.004°
γ	90°
Cell volume	2206.8 ± 0.16 Å³
Cell temperature	123 K
Ambient diffraction temperature	123.15 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	0.0553
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	1546004.cif
197484	2017-06-05	cif/ Updating files of 1546004, 1546005, 1546006 Original log message: Adding full bibliography for 1546004--1546006.cif.	1546004.cif
196598	2017-05-10	cif/ Adding structures of 1546004 via cif-deposit CGI script.	1546004.cif