Crystallography Open Database

Information card for entry 1543910

Preview

Coordinates	1543910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 O4
Calculated formula	C19 H22 O4
SMILES	O1C(=O)[C@H]2C3=C(C(=O)C[C@H](C3)C(=C)C)CC=C3[C@](O)(C)C[C@@H]1[C@@H]23
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	11.7563 ± 0.0019 Å
b	5.3917 ± 0.0008 Å
c	12.861 ± 0.002 Å
α	90°
β	104.529 ± 0.008°
γ	90°
Cell volume	789.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1543910.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.	1543910.cif
185873	2016-08-18	cif/ Adding structures of 1543908, 1543909, 1543910, 1543911, 1543912, 1543913, 1543914, 1543915 via cif-deposit CGI script.	1543910.cif