Crystallography Open Database

Information card for entry 4033993

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Structure parameters

Formula	C14 H18 O3
Calculated formula	C14 H18 O3
SMILES	O=C1[C@H](C)[C@@H]2[C@](C1)([C@@H]1[C@H](C2)C(=O)OC1)CC=C.O=C1[C@@H](C)[C@H]2[C@@](C1)([C@H]1[C@@H](C2)C(=O)OC1)CC=C
Title of publication	Formal Synthesis of (±)-Pentalenolactone A Methyl Ester.
Authors of publication	Niu, Guang-Hao; Liu, Pin-Heng; Hung, Wei-Chun; Tseng, Ping-Yao; Chuang, Gary Jing
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	10172 - 10182
a	6.4887 ± 0.0004 Å
b	7.174 ± 0.0004 Å
c	25.6544 ± 0.0015 Å
α	90°
β	93.117 ± 0.004°
γ	90°
Cell volume	1192.44 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0558
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4033993.cif
222561	2019-11-04	cif/ Adding structures of 4033993 via cif-deposit CGI script.	4033993.cif