Crystallography Open Database

Information card for entry 1543908

Preview

Coordinates	1543908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 N2 O2
Calculated formula	C26 H32 N2 O2
SMILES	O=C(OC)C(C=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C
Title of publication	Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.
Authors of publication	Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	507 - 514
a	40.091 ± 0.005 Å
b	7.8348 ± 0.0009 Å
c	16.111 ± 0.002 Å
α	90°
β	113.26 ± 0.008°
γ	90°
Cell volume	4649.2 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
193728 (current)	2017-03-05	cif/ Updating files of 1543908, 1543909, 1543910, 1543911, 1543912, 1543913, 1543914, 1543915 Original log message: Adding full bibliography for 1543908--1543915.cif.	1543908.cif
191534	2017-02-04	cif/ Updating files of 1543908, 1543909, 1543910, 1543911, 1543912, 1543913, 1543914, 1543915 Original log message: Adding full bibliography for 1543908--1543915.cif.	1543908.cif
185873	2016-08-18	cif/ Adding structures of 1543908, 1543909, 1543910, 1543911, 1543912, 1543913, 1543914, 1543915 via cif-deposit CGI script.	1543908.cif