Crystallography Open Database

Information card for entry 7159503

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Coordinates	7159503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 N2 O4
Calculated formula	C42 H56 N2 O4
Title of publication	Synthesis of modified bile acids <i>via</i> palladium-catalyzed C(sp<sup>3</sup>)-H (hetero)arylation.
Authors of publication	Borade, Somnath Arjun; Naharwal, Sushma; Bhambri, Himanshi; Mandal, Sanjay K.; Bajaj, Kiran; Chitkara, Deepak; Sakhuja, Rajeev
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	33
Pages of publication	6719 - 6729
a	9.2466 ± 0.0007 Å
b	11.7371 ± 0.0008 Å
c	33.379 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3622.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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