Crystallography Open Database

Information card for entry 1555002

Preview

Coordinates	1555002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O4
Calculated formula	C15 H16 N2 O4
SMILES	n1ccccc1c1nc(cc(OC)c1)C1OCC(O)CO1
Title of publication	Caerulomycins from Actinoalloteichus cyanogriseus WH1-2216-6: isolation, identification and cytotoxicity
Authors of publication	Mei, Xiangui; Lan, Mengmeng; Cui, Guodong; Zhang, Hongwei; Zhu, Weiming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	20
Pages of publication	3566
a	14.1112 ± 0.001 Å
b	4.6513 ± 0.0003 Å
c	21.124 ± 0.0014 Å
α	90°
β	99.827 ± 0.002°
γ	90°
Cell volume	1366.14 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
276350 (current)	2022-06-28	cif/1/55/50/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entry 1555002.	1555002.cif
238267	2019-11-24	cif/ Adding structures of 1555002 via cif-deposit CGI script.	1555002.cif