Crystallography Open Database

Information card for entry 4032158

Preview

Coordinates	4032158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N3 O3
Calculated formula	C23 H27 N3 O3
SMILES	O=C(OC[C@]1(N2N([C@H](c3ccccc3)C1)CCC2=O)C)N[C@H](c1ccccc1)C
Title of publication	Formal Total Synthesis of Manzacidin C Based on Asymmetric 1,3-Dipolar Cycloaddition of Azomethine Imines.
Authors of publication	Tong, Thu Minh Thi; Soeta, Takahiro; Suga, Takuya; Kawamoto, Keisuke; Hayashi, Yoshihito; Ukaji, Yutaka
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	4
Pages of publication	1969 - 1976
a	9.5902 ± 0.0002 Å
b	9.9373 ± 0.0003 Å
c	10.7178 ± 0.0003 Å
α	90°
β	95.509 ± 0.001°
γ	90°
Cell volume	1016.7 ± 0.05 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
193565 (current)	2017-03-04	cif/ Updating files of 4032158 Original log message: Adding full bibliography for 4032158.cif.	4032158.cif
191059	2017-01-29	cif/ Adding structures of 4032158 via cif-deposit CGI script.	4032158.cif