Crystallography Open Database

Information card for entry 4036321

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Structure parameters

Formula	C15 H13 Cl3 O6
Calculated formula	C15 H13 Cl3 O6
SMILES	ClC(Cl)(Cl)[C@@H]1OC(=C([C@@]1(O)c1ccccc1)C(=O)OC)C(=O)OC.ClC(Cl)(Cl)[C@H]1OC(=C([C@]1(O)c1ccccc1)C(=O)OC)C(=O)OC
Title of publication	Synthesis of α-Functionalized Trichloromethylcarbinols.
Authors of publication	Ram, Ram N.; Soni, Vineet Kumar
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8922 - 8928
a	8.829 ± 0.003 Å
b	9.24 ± 0.004 Å
c	11.236 ± 0.004 Å
α	109.714 ± 0.006°
β	99.852 ± 0.006°
γ	97.848 ± 0.007°
Cell volume	831.3 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0998
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.311
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036321.cif
234542	2019-11-23	cif/ Adding structures of 4036321 via cif-deposit CGI script.	4036321.cif