Crystallography Open Database

Information card for entry 1529282

Preview

Structure parameters

Formula	C17 H13 Br O2
Calculated formula	C17 H13 Br O2
SMILES	Brc1cc2OC(/C=C/c3ccccc3)(C)C(=O)c2cc1
Title of publication	Rh(III)-Catalyzed [4 + 1] Annulations of 2-Hydroxy- and 2-Aminobenzaldehydes with Allenes: A Simple Method toward 3-Coumaranones and 3-Indolinones.
Authors of publication	Kuppusamy, Ramajayam; Gandeepan, Parthasarathy; Cheng, Chien-Hong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3846 - 3849
a	29.2958 ± 0.0017 Å
b	6.1415 ± 0.0003 Å
c	15.5413 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2796.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529282.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1529282.cif
154765	2015-09-06	cif/ Updating files of 1529281, 1529282 Original log message: Adding full bibliography for 1529281--1529282.cif.	1529282.cif
152526	2015-07-25	cif/ Adding structures of 1529282 via cif-deposit CGI script.	1529282.cif