Crystallography Open Database

Information card for entry 4519112

4519111 << 4519112 >> 4519113

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Coordinates	4519112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Cl O4
Calculated formula	C20 H15 Cl O4
SMILES	Clc1cc2C(=CC(=C(C(=O)OC)C(=O)OC)c2cc1)c1ccccc1
Title of publication	Sequential Knoevenagel Condensation/Cyclization for the Synthesis of Indene and Benzofulvene Derivatives.
Authors of publication	Yamazaki, Shoko; Katayama, Kohtaro; Wang, Zhichao; Mikata, Yuji; Morimoto, Tsumoru; Ogawa, Akiya
Journal of publication	ACS omega
Year of publication	2021
Journal volume	6
Journal issue	42
Pages of publication	28441 - 28454
a	10.601 ± 0.003 Å
b	7.695 ± 0.002 Å
c	20.43 ± 0.006 Å
α	90°
β	94.097 ± 0.003°
γ	90°
Cell volume	1662.3 ± 0.8 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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