Crystallography Open Database

Information card for entry 4028659

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Structure parameters

Common name	rohanester
Formula	C28 H30 N2 O2
Calculated formula	C28 H30 N2 O2
SMILES	O(C(=O)[C@@H]1[C@@H](n2c3ccccc3c(c2[C@H]1CC(=C)C)C)c1[nH]c2ccccc2c1C)CC.O(C(=O)[C@H]1[C@H](n2c3ccccc3c(c2[C@@H]1CC(=C)C)C)c1[nH]c2ccccc2c1C)CC
Title of publication	Biomimetic Total Syntheses of Borreverine and Flinderole Alkaloids
Authors of publication	Dattatraya H. Dethe; Rohan D. Erande; Alok Ranjan
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10106 - 10120
a	10.433 ± 0.005 Å
b	24.96 ± 0.005 Å
c	8.832 ± 0.005 Å
α	90°
β	93.07 ± 0.005°
γ	90°
Cell volume	2296.6 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028659.cif
178465	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028659.cif
94858	2014-01-28	cif/ Adding structures of 4028659 via cif-deposit CGI script.	4028659.cif