Crystallography Open Database

Information card for entry 7132045

7132044 << 7132045 >> 7132046

Preview

Coordinates	7132045.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chemical 1'
Formula	C17 H21 N O3
Calculated formula	C17 H21 N O3
SMILES	O1N2[C@@](C[C@H]1c1ccccc1)(CC12CCC1)C(=O)OCC.O1N2[C@](C[C@@H]1c1ccccc1)(CC12CCC1)C(=O)OCC
Title of publication	Diversifying chemical space of DNA-encoded libraries: synthesis of 2-oxa-1-azaspiro(bicyclo[3.2.0])heptanes on-DNA <i>via</i> visible light-mediated energy transfer catalysis.
Authors of publication	Matsuo, Bianca; Kim, Saegun; Shreiber, Scott T.; Levitre, Guillaume; Li, Longbo; Crane, Erika A.; McClain, Edward J.; Voight, Eric A.; Molander, Gary A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	8.7856 ± 0.0001 Å
b	32.093 ± 0.0003 Å
c	5.2676 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1485.23 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285849 (current)	2023-08-24	cif/ Adding structures of 7132045 via cif-deposit CGI script.	7132045.cif