16α-Hydroxyfriedelin and 3-Oxo-16-methylfriedel-16-ene as Building Blocks: Crystal Structure and Hirshfeld Surfaces Decoding Intermolecular Contacts

Table 1

Crystal data, data collection details, and structure refinement results for compounds 1 and 2.

	𝟏	𝟐
Molecular formula	C30H50O2	C30H48O1
Formula weight	442.70	424.78
Crystal system	Orthorhombic	Monoclinic
Space group	P212121	P21
Unit cell dimensions	a = 13.6119(10) Å	a = 13.2220(12) Å
	b = 6.3245(2) Å	b = 6.2492(8) Å, 𝛽 = 106.03(2)°
	c = 29.260(2) Å	c = 15.6054(19) Å
Volume	2519.0(3) Å^3	1237.3(2) Å^3
𝑍	4	2
Density (calculated)	1.167 Mg/m^3	1.140 Mg/m^3
Absorption coefficient	0.070 mm^−1	0.066 mm^−1
𝐹(000)	984	472
Crystal size	0.07×0.07×0.78 mm^3	0.05×0.08×0.63 mm^3
Theta maximum	2.99 to 25.36°	3.63 to 25.41°
Reflections collected	14414	4392
Completeness to theta	98.1%	98.5%
Independent reflections	2629 [R(int) = 0.1900]	2464 [R(int) = 0.1235]
Data/restraints/parameters	2629/0/290	2464/1/280
Goodness of fit on 𝐹^2	0.996	1.042
Final 𝑅 indices [𝐼>2𝜎(𝐼)]	𝑅1 = 0.0599, 𝑤𝑅2 = 0.1181	𝑅1 = 0.0737, 𝑤𝑅2 = 0.1352
𝑅 indices (all data)	𝑅1 = 0.1169, 𝑤𝑅2 = 0.1414	𝑅1 = 0.1354, 𝑤𝑅2 = 0.1568
Largest diff. peak and hole	0.251 and −0.256 e·Å^−3	0.182 and −0.201 e·Å^−3