Crystallography Open Database

Information card for entry 1517500

Preview

Coordinates	1517500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Br N O3
Calculated formula	C17 H12 Br N O3
SMILES	Brc1ccc(cc1)C(=O)[C@H]1[C@]2(C(=O)N(c3c2cccc3)C)O1
Title of publication	Asymmetric Synthesis of Spiro-epoxyoxindoles by the Catalytic Darzens Reaction of Isatins with Phenacyl Bromides.
Authors of publication	Kuang, Yulong; Lu, Yan; Tang, Yu; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4244 - 4247
a	7.1926 ± 0.0004 Å
b	8.6657 ± 0.0003 Å
c	12.0477 ± 0.0005 Å
α	90°
β	97.974 ± 0.005°
γ	90°
Cell volume	743.66 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.058
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1517500.cif
122802	2014-09-06	cif/ Adding structures of 1517500 via cif-deposit CGI script.	1517500.cif