Crystallography Open Database

Information card for entry 1520683

1520682 << 1520683 >> 1520684

Preview

Coordinates	1520683.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	REJIII-035E2
Chemical name	sarpong111
Formula	C20 H24 Cl N3 O
Calculated formula	C20 H24 Cl N3 O
SMILES	c1(c2CCC[C@H](c2c(C=c2c(cc(c3ccc[nH]3)[nH+]2)OC)[nH]1)C)C.[Cl-]
Title of publication	Synthesis of Cycloprodigiosin Identifies the Natural Isolate as a Scalemic Mixture.
Authors of publication	Johnson, Rebecca E.; de Rond, Tristan; Lindsay, Vincent N. G.; Keasling, Jay D.; Sarpong, Richmond
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3474 - 3477
a	10.868 ± 0.0008 Å
b	6.8325 ± 0.0006 Å
c	12.6102 ± 0.001 Å
α	90°
β	103.793 ± 0.005°
γ	90°
Cell volume	909.38 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0562
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	1520683.cif
152913	2015-08-05	cif/ Updating files of 1520683 Original log message: Adding full bibliography for 1520683.cif.	1520683.cif
139702	2015-06-27	cif/ Adding structures of 1520683 via cif-deposit CGI script.	1520683.cif