Crystallography Open Database

Information card for entry 4119594

4119593 << 4119594 >> 4119595

Preview

Coordinates	4119594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H57 Br N3 O3 S
Calculated formula	C36 H56 Br N3 O3 S
SMILES	Brc1ccc([C@H](NS(=O)c2c(cc(C(C)C)cc2C(C)C)C(C)C)C(=O)N([C@H](C(=O)N(C(C)C)C(C)C)C(C)(C)C)C)cc1
Title of publication	Carbamoyl Anion Addition to N-Sulfinyl Imines: Highly Diastereoselective Synthesis of α-Amino Amides
Authors of publication	Jonathan T. Reeves; Zhulin Tan; Melissa A. Herbage; Zhengxu S. Han; Maurice A. Marsini; Zhibin Li; Guisheng Li; Yibo Xu; Keith R. Fandrick; Nina C. Gonnella; Scot Campbell; Shengli Ma; Nelu Grinberg; Heewon Lee; Bruce Z. Lu; Chris H. Senanayake
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5565 - 5568
a	26.5023 ± 0.0006 Å
b	9.8829 ± 0.0002 Å
c	15.6531 ± 0.0004 Å
α	90°
β	106.367 ± 0.001°
γ	90°
Cell volume	3933.71 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.2031
Weighted residual factors for all reflections included in the refinement	0.2053
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119594.cif
103754	2014-03-06	cif/ Adding structures of 4119594 via cif-deposit CGI script.	4119594.cif