Crystallography Open Database

Information card for entry 1517413

Preview

Coordinates	1517413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Br N O5
Calculated formula	C21 H20 Br N O5
SMILES	Brc1ccc(C(=O)[C@]2(OC(=O)c3ccccc3[C@@H]2O)C(=O)NC(C)(C)C)cc1.Brc1ccc(C(=O)[C@@]2(OC(=O)c3ccccc3[C@H]2O)C(=O)NC(C)(C)C)cc1
Title of publication	Synthesis of Isocoumarins with Different Substituted Patterns via Passerini-Aldol Sequence.
Authors of publication	Ma, Guan-Hua; Jiang, Bo; Tu, Xing-Jun; Ning, Yi; Tu, Shu-Jiang; Li, Guigen
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4504
a	17.6201 ± 0.0016 Å
b	6.508 ± 0.0005 Å
c	17.6402 ± 0.0017 Å
α	90°
β	91.731 ± 0.001°
γ	90°
Cell volume	2021.9 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.176
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517413.cif
123128	2014-09-06	cif/ Updating files of 1517412, 1517413 Original log message: Adding full bibliography for 1517412--1517413.cif.	1517413.cif
122324	2014-08-21	cif/ Adding structures of 1517413 via cif-deposit CGI script.	1517413.cif