Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the molecular structure of the title compound, C21H44O2, the hydro­carbon skeleton has an all-trans conformation. One of the terminal hydroxyl groups is also trans with respect to the skeleton, while the other is gauche. In the crystal structure, the mol­ecules lie parallel to the b axis, forming layers with a thickness of b/2. The packing is similar to that in the smectic A phase of liquid crystals. These features are similar to those of the homologues with an odd number of C atoms, but different from those with an even number.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011288/gg1020sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011288/gg1020Isup2.hkl
Contains datablock I

CCDC reference: 153917

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); data reduction: TEXSAN (Molecular Structure Corporation, 1995); program(s) used to solve structure: SAPI91 (Fan, 1991); program(s) used to refine structure: TEXSAN; molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
C21H44O2Dx = 1.029 Mg m3
Mr = 328.58Cu Kα radiation, λ = 1.5418 Å
Orthorhombic, P212121Cell parameters from 24 reflections
a = 7.247 (4) Åθ = 9.2–13.9°
b = 57.940 (3) ŵ = 0.48 mm1
c = 5.048 (4) ÅT = 296 K
V = 2119 (1) Å3Plate, colourless
Z = 40.50 × 0.50 × 0.05 mm
F(000) = 744
Data collection top
Rigaku AFC-5R
diffractometer
1583 reflections with I > 2σ(I)
Radiation source: Rigaku rotating anodeRint = 0.022
Graphite monochromatorθmax = 70.6°, θmin = 3.1°
ω scansh = 28
Absorption correction: ψ scans
(North et al., 1968)
k = 070
Tmin = 0.825, Tmax = 0.999l = 16
3723 measured reflections3 standard reflections every 150 reflections
2355 independent reflections intensity decay: 4%
Refinement top
Refinement on F0 restraints
Least-squares matrix: full0 constraints
R[F2 > 2σ(F2)] = 0.051H-atom parameters constrained
wR(F2) = 0.083 w = 1/[σ2(Fo) + 0.00106|Fo|2]
S = 1.67(Δ/σ)max < 0.001
1583 reflectionsΔρmax = 0.11 e Å3
208 parametersΔρmin = 0.22 e Å3
Special details top

Experimental. none

Geometry. none

# O···O details from PLATON (Spek, 1998) # O1···O2i 2.778 (5) Å i = -5/2 - x,-y,1/2 + z # O2···O1ii 2.717 (4) Å ii= -2 - x,1/2 + y,-3/2 - z

Refinement. None

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O11.0589 (4)0.23208 (3)0.6415 (4)0.0747 (6)
O21.0627 (4)0.22760 (3)1.0705 (5)0.0836 (7)
C10.9982 (6)0.22978 (4)0.9085 (7)0.083 (1)
C21.0545 (6)0.20709 (4)1.0268 (6)0.0715 (9)
C30.9661 (5)0.18604 (4)0.8983 (6)0.0595 (8)
C41.0384 (5)0.16364 (4)1.0119 (6)0.0584 (8)
C50.9575 (5)0.14210 (4)0.8880 (6)0.0549 (7)
C61.0361 (5)0.11986 (4)0.9999 (6)0.0559 (8)
C70.9568 (5)0.09813 (4)0.8779 (6)0.0553 (7)
C81.0377 (5)0.07600 (4)0.9907 (6)0.0550 (7)
C90.9586 (4)0.05416 (4)0.8718 (6)0.0537 (7)
C101.0396 (5)0.03217 (4)0.9865 (6)0.0558 (7)
C110.9597 (4)0.01026 (4)0.8692 (6)0.0546 (7)
C121.0395 (4)0.01170 (4)0.9854 (6)0.0541 (7)
C130.9600 (4)0.03370 (4)0.8694 (6)0.0550 (7)
C141.0403 (5)0.05562 (4)0.9876 (6)0.0548 (7)
C150.9608 (5)0.07764 (4)0.8736 (6)0.0555 (7)
C161.0401 (5)0.09944 (4)0.9947 (6)0.0545 (7)
C170.9596 (5)0.12167 (4)0.8839 (6)0.0556 (7)
C181.0404 (5)0.14326 (4)1.0082 (6)0.0564 (7)
C190.9612 (5)0.16574 (4)0.9042 (6)0.0574 (8)
C201.0465 (5)0.18680 (4)1.0349 (6)0.0598 (8)
C210.9723 (5)0.20936 (4)0.9359 (6)0.0653 (9)
H1A0.87150.23110.92090.0903*
H1B1.05600.24171.01730.0903*
H1O1.19370.23080.63180.0898*
H2A1.02550.20701.20980.0847*
H2B1.18750.20561.00950.0847*
H2O1.01370.24201.01000.0948*
H3A0.99450.18620.71340.0679*
H3B0.83870.18670.92400.0679*
H4A1.01010.16341.19570.0701*
H4B1.16930.16330.99020.0701*
H5A0.98510.14240.70200.0648*
H5B0.82960.14200.91310.0648*
H6A1.01140.11961.18430.0675*
H6B1.16690.11990.97320.0675*
H7A0.98470.09840.69200.0650*
H7B0.82910.09800.90310.0650*
H8A1.01150.07581.17500.0648*
H8B1.16670.07610.96340.0648*
H9A0.98610.05420.68670.0631*
H9B0.83100.05390.89850.0631*
H10A1.01560.03201.17080.0658*
H10B1.16890.03210.95650.0658*
H11A0.98550.01010.68350.0644*
H11B0.83110.01020.89620.0644*
H12A1.01410.01171.16980.0628*
H12B1.16820.01170.95660.0628*
H13A0.98430.03380.68320.0658*
H13B0.83020.03370.89650.0658*
H14A1.01510.05551.17160.0639*
H14B1.16840.05560.95730.0639*
H15A0.98510.07800.68740.0663*
H15B0.83040.07770.89980.0663*
H16A1.01510.09911.17900.0642*
H16B1.16830.09960.96440.0642*
H17A0.98240.12230.69690.0666*
H17B0.82870.12180.91070.0666*
H18A1.01580.14261.19340.0654*
H18B1.16850.14330.97830.0654*
H19A0.98370.16660.71680.0704*
H19B0.83090.16600.93180.0704*
H20A1.02420.18571.22130.0706*
H20B1.17560.18651.00430.0706*
H21A0.84050.21010.97230.0802*
H21B0.98910.21070.75120.0802*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.110 (2)0.0454 (8)0.068 (1)0.005 (1)0.005 (2)0.0058 (9)
O20.114 (2)0.0375 (8)0.099 (2)0.002 (1)0.026 (2)0.0017 (9)
C10.138 (4)0.042 (1)0.070 (2)0.002 (2)0.012 (2)0.008 (1)
C20.113 (3)0.046 (1)0.056 (1)0.005 (2)0.004 (2)0.002 (1)
C30.080 (2)0.040 (1)0.059 (1)0.001 (1)0.001 (2)0.000 (1)
C40.077 (2)0.042 (1)0.056 (1)0.000 (1)0.003 (2)0.003 (1)
C50.064 (2)0.040 (1)0.061 (1)0.001 (1)0.000 (2)0.001 (1)
C60.068 (2)0.041 (1)0.059 (1)0.000 (1)0.001 (2)0.003 (1)
C70.067 (2)0.039 (1)0.060 (1)0.002 (1)0.000 (2)0.001 (1)
C80.065 (2)0.040 (1)0.060 (1)0.001 (1)0.003 (2)0.003 (1)
C90.062 (2)0.039 (1)0.060 (1)0.002 (1)0.002 (2)0.002 (1)
C100.068 (2)0.039 (1)0.061 (1)0.001 (1)0.002 (2)0.002 (1)
C110.064 (2)0.039 (1)0.061 (1)0.002 (1)0.002 (2)0.001 (1)
C120.064 (2)0.038 (1)0.060 (1)0.001 (1)0.003 (2)0.001 (1)
C130.065 (2)0.040 (1)0.061 (1)0.002 (1)0.001 (2)0.001 (1)
C140.065 (2)0.038 (1)0.060 (1)0.000 (1)0.000 (2)0.001 (1)
C150.066 (2)0.039 (1)0.061 (1)0.001 (1)0.002 (2)0.001 (1)
C160.064 (2)0.040 (1)0.060 (2)0.001 (1)0.002 (2)0.002 (1)
C170.067 (2)0.040 (1)0.060 (1)0.000 (1)0.003 (2)0.003 (1)
C180.069 (2)0.039 (1)0.061 (1)0.003 (1)0.003 (2)0.001 (1)
C190.069 (2)0.041 (1)0.062 (2)0.000 (1)0.003 (2)0.003 (1)
C200.073 (2)0.040 (1)0.067 (2)0.001 (1)0.002 (2)0.001 (1)
C210.082 (3)0.039 (1)0.075 (2)0.002 (1)0.001 (2)0.000 (1)
Geometric parameters (Å, º) top
O1—C11.424 (4)C10—C111.516 (4)
O2—C211.417 (3)C11—C121.516 (3)
C1—C21.501 (4)C12—C131.516 (3)
C2—C31.523 (4)C13—C141.519 (3)
C3—C41.513 (3)C14—C151.513 (3)
C4—C51.514 (4)C15—C161.516 (3)
C5—C61.518 (3)C16—C171.520 (3)
C6—C71.515 (3)C17—C181.517 (3)
C7—C81.521 (3)C18—C191.517 (3)
C8—C91.513 (3)C19—C201.519 (4)
C9—C101.518 (3)C20—C211.499 (3)
O1—C1—C2112.0 (3)C11—C12—C13114.2 (2)
C1—C2—C3114.7 (3)C12—C13—C14113.9 (2)
C2—C3—C4112.3 (3)C13—C14—C15114.2 (3)
C3—C4—C5114.6 (3)C14—C15—C16113.9 (3)
C4—C5—C6113.6 (3)C15—C16—C17114.3 (3)
C5—C6—C7114.3 (3)C16—C17—C18113.5 (3)
C6—C7—C8113.7 (3)C17—C18—C19114.8 (3)
C7—C8—C9114.2 (3)C18—C19—C20112.7 (3)
C8—C9—C10113.8 (3)C19—C20—C21114.2 (3)
C9—C10—C11113.9 (2)O2—C21—C20108.9 (3)
C10—C11—C12113.9 (2)
O1—C1—C2—C365.1 (5)O2—C21—C20—C19179.6 (3)
 

Subscribe to Acta Crystallographica Section C: Structural Chemistry

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds