Crystallography Open Database

Information card for entry 4033512

Preview

Coordinates	4033512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N O5
Calculated formula	C21 H27 N O5
SMILES	O1CCC(=C)[C@@]21C(=O)N([C@@H](C2=O)CC(C)C)Cc1c(OC)cc(OC)cc1
Title of publication	A Convergent Approach to Diverse Spiroethers through Stereoselective Trapping of Rhodium Carbenoids with Gold-Activated Alkynols.
Authors of publication	Hunter, Arianne C.; Schlitzer, Steven C.; Stevens, Joseph C.; Almutwalli, Bilal; Sharma, Indrajeet
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	5
Pages of publication	2744 - 2752
a	10.098 ± 0.004 Å
b	13.103 ± 0.005 Å
c	14.443 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1911 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
227519 (current)	2019-11-12	cif/ Updating files of 4033512 Original log message: Adding full bibliography for 4033512.cif.	4033512.cif
206461	2018-02-16	cif/ Adding structures of 4033512 via cif-deposit CGI script.	4033512.cif