Crystallography Open Database

Information card for entry 4519239

4519238 << 4519239 >> 4519240

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Coordinates	4519239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 N4 O4
Calculated formula	C46 H40 N4 O4
Title of publication	Pd-Catalyzed Formal [3 + 3] Heteroannulation of Allylic gem-Diacetates: Synthesis of Chromene-Based Natural Products and Exploration of Photochromic Properties
Authors of publication	Kumar, Prashant; Kumar, Pravesh; Venkataramani, Sugumar; Ramasastry, S. S. V.
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	963 - 970
a	11.2619 ± 0.0006 Å
b	12.7827 ± 0.0009 Å
c	13.9681 ± 0.0008 Å
α	97.941 ± 0.005°
β	98.176 ± 0.004°
γ	110.026 ± 0.006°
Cell volume	1831.9 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1945
Residual factor for significantly intense reflections	0.1148
Weighted residual factors for significantly intense reflections	0.2808
Weighted residual factors for all reflections included in the refinement	0.3399
Goodness-of-fit parameter for all reflections included in the refinement	1.5683
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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