Crystallography Open Database

Information card for entry 1529313

Preview

Coordinates	1529313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Br N O6 P
Calculated formula	C27 H29 Br N O6 P
SMILES	Brc1cc2[C@](C(=O)N(c2cc1)Cc1ccccc1)([C@H](c1ccc(cc1)C)OP(=O)(OCC)OCC)O
Title of publication	Enantioselective reductive multicomponent coupling reactions between isatins and aldehydes.
Authors of publication	Horwitz, Matthew A.; Tanaka, Naoya; Yokosaka, Takuya; Uraguchi, Daisuke; Johnson, Jeffrey S.; Ooi, Takashi
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	6086 - 6090
a	10.2391 ± 0.0006 Å
b	11.4922 ± 0.0006 Å
c	24.9637 ± 0.0012 Å
α	91.304 ± 0.0013°
β	98.318 ± 0.0017°
γ	114.935 ± 0.0014°
Cell volume	2624.1 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1529313.cif
170993	2015-12-09	cif/ Updating files of 1529313 Original log message: Adding full bibliography for 1529313.cif.	1529313.cif
152645	2015-07-31	cif/ Adding structures of 1529313 via cif-deposit CGI script.	1529313.cif