Crystallography Open Database

Information card for entry 4124597

Preview

Structure parameters

Formula	C27 H49 N6 O6.5
Calculated formula	C27 H49 N6 O6.5
SMILES	O=C(N(C)C)[C@@H](NC(=O)C1(NC(=O)[C@@H]2N(CCC2)C(=O)[C@@H](NC(=O)OC(C)(C)C)CN(C)C)CC1)CC(C)C.O
Title of publication	Enantioselective Synthesis of 3-Arylquinazolin-4(3H)-ones via Peptide-Catalyzed Atroposelective Bromination.
Authors of publication	Diener, Matthew E.; Metrano, Anthony J.; Kusano, Shuhei; Miller, Scott J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	38
Pages of publication	12369 - 12377
a	16.1717 ± 0.0011 Å
b	9.3641 ± 0.0006 Å
c	21.5606 ± 0.0015 Å
α	90°
β	104.716 ± 0.002°
γ	90°
Cell volume	3157.9 ± 0.4 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	0.0982
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1665
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124597.cif
176429	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.	4124597.cif
159595	2015-10-05	cif/ Adding structures of 4124597 via cif-deposit CGI script.	4124597.cif