Crystallography Open Database

Information card for entry 1517499

Preview

Coordinates	1517499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Br N O3
Calculated formula	C17 H14 Br N O3
SMILES	Br[C@@H]([C@@]1(c2c(cccc2)N(C1=O)C)O)C(=O)c1ccccc1
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	8.637 ± 0.0003 Å
b	9.6961 ± 0.0004 Å
c	18.1885 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1523.2 ± 0.11 Å³
Cell temperature	143 ± 0.1 K
Ambient diffraction temperature	143 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1247
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.	1517499.cif
122801	2014-09-06	cif/ Adding structures of 1517499 via cif-deposit CGI script.	1517499.cif