Crystallography Open Database

Information card for entry 4132278

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Structure parameters

Formula	C33 H35 Br2 N O5
Calculated formula	C33 H35 Br2 N O5
SMILES	Brc1ccc([C@H]2N([C@H]3[C@H](CC2(C(=O)OC)C(=O)OC)Cc2c(C3(C)C)ccc(OC)c2)Cc2ccc(Br)cc2)cc1
Title of publication	Chiral Magnesium Bisphosphate-Catalyzed Asymmetric Double C(sp<sup>3</sup>)-H Bond Functionalization Based on Sequential Hydride Shift/Cyclization Process.
Authors of publication	Mori, Keiji; Isogai, Ryo; Kamei, Yuto; Yamanaka, Masahiro; Akiyama, Takahiko
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6203 - 6207
a	9.3385 ± 0.0015 Å
b	9.8454 ± 0.0016 Å
c	17.075 ± 0.003 Å
α	90°
β	98.278 ± 0.003°
γ	90°
Cell volume	1553.5 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132278.cif
242275	2019-11-26	cif/ Adding structures of 4132278 via cif-deposit CGI script.	4132278.cif