Crystallography Open Database

Information card for entry 7062961

Preview

Coordinates	7062961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H31 N O3 Si
Calculated formula	C17 H31 N O3 Si
SMILES	C[Si](C#C[C@@H]([C@H]([C@H](N1[C@H](COC1=O)C(C)C)O)C)CC)(C)C
Title of publication	Synthesis of chiral hexynones for use as precursors to native photosynthetic hydroporphyrins
Authors of publication	Chau Nguyen, Khiem; Chung, Duy T. M.; Nalaoh, Phattananawee; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	5
Pages of publication	2097 - 2117
a	6.1517 ± 0.0011 Å
b	11.1177 ± 0.0019 Å
c	14.455 ± 0.002 Å
α	90°
β	91.786 ± 0.006°
γ	90°
Cell volume	988.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
289580 (current)	2024-02-04	cif/ Updating files of 7062961, 7062962, 7062963 Original log message: Adding full bibliography for 7062961--7062963.cif.	7062961.cif
289044	2024-01-12	cif/ Adding structures of 7062961, 7062962, 7062963 via cif-deposit CGI script.	7062961.cif