addenda and errata\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

5-Hydr­­oxy-7-meth­­oxy-2-(4-meth­oxy­phen­yl)-4H-1-benzo­pyran-4-one. Corrigendum

CROSSMARK_Color_square_no_text.svg

aX-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia, and bDepartment of Chemistry, Faculty of Science, Prince of Songkla University, Hat-Yai, Songkhla 90112, Thailand
*Correspondence e-mail: hkfun@usm.my, suchada.c@psu.ac.th

(Received 14 November 2005; accepted 16 November 2005; online 19 November 2005)

In the paper by Teh, Fun, Razak, Chantrapromma, Boonnak & Karalai [Acta Cryst. (2005), E61, o3715–o3717], the data collection temperature is given incorrectly. The correct temperature is given below and in the revised `Key indicators'.

2. Crystal data

  • C17H14O5

  • Mr = 298.28

  • Monoclinic, P 21 /c

  • a = 16.9406 (4) Å

  • b = 3.8619 (1) Å

  • c = 21.7968 (4) Å

  • β = 106.52 (1)°

  • V = 1367.15 (9) Å3

  • Z = 4

  • Dx = 1.449 Mg m−3

  • Mo Kα radiation

  • Cell parameters from 3581 reflections

  • θ = 2.0–28.0°

  • μ = 0.11 mm−1

  • T = 297 (2) K

  • Plate, colourless

  • 0.54 × 0.15 × 0.08 mm

Supporting information


Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one top
Crystal data top
C17H14O5F(000) = 624
Mr = 298.28Dx = 1.449 Mg m3
Monoclinic, P21/cMelting point = 447–448 K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 16.9406 (4) ÅCell parameters from 3581 reflections
b = 3.8619 (1) Åθ = 2.0–28.0°
c = 21.7968 (4) ŵ = 0.11 mm1
β = 106.52 (1)°T = 297 K
V = 1367.15 (9) Å3Plate, colourless
Z = 40.54 × 0.15 × 0.08 mm
Data collection top
Bruker SMART APEX2 CCD area-detector
diffractometer
3283 independent reflections
Radiation source: fine-focus sealed tube2207 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
Detector resolution: 8.33 pixels mm-1θmax = 28.0°, θmin = 2.0°
ω scansh = 2122
Absorption correction: multi-scan
(SADABS; Bruker, 2005)
k = 55
Tmin = 0.912, Tmax = 0.992l = 2828
17884 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.128H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0571P)2 + 0.2601P]
where P = (Fo2 + 2Fc2)/3
3283 reflections(Δ/σ)max = 0.001
201 parametersΔρmax = 0.20 e Å3
0 restraintsΔρmin = 0.21 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O10.15499 (6)0.9753 (3)0.37516 (4)0.0409 (3)
O20.25586 (7)0.5256 (3)0.54929 (5)0.0541 (4)
O30.39800 (7)0.5554 (4)0.52901 (5)0.0560 (4)
H30.36360.51300.54790.084*
O40.40678 (7)1.0285 (3)0.32828 (5)0.0538 (4)
O50.22834 (7)1.0817 (4)0.28553 (5)0.0533 (4)
C10.23874 (9)0.9148 (4)0.39514 (7)0.0362 (4)
C20.28282 (10)1.0058 (4)0.35373 (7)0.0412 (4)
H20.25731.10940.31460.049*
C30.36683 (10)0.9380 (5)0.37218 (7)0.0414 (4)
C40.40646 (10)0.7874 (5)0.43095 (7)0.0440 (4)
H40.46280.74520.44240.053*
C50.36052 (10)0.7022 (5)0.47179 (7)0.0412 (4)
C60.27504 (9)0.7617 (4)0.45482 (6)0.0362 (4)
C70.22512 (10)0.6656 (4)0.49571 (7)0.0397 (4)
C80.13922 (10)0.7345 (5)0.47088 (7)0.0411 (4)
H80.10450.67800.49560.049*
C90.10645 (9)0.8792 (4)0.41260 (6)0.0362 (4)
C100.01916 (10)0.9446 (4)0.38162 (6)0.0355 (4)
C110.04119 (10)0.8394 (5)0.40996 (7)0.0424 (4)
H110.02490.73800.45030.051*
C120.12400 (10)0.8807 (5)0.38018 (7)0.0424 (4)
H120.16280.80850.40020.051*
C130.14880 (10)1.0311 (4)0.31993 (7)0.0399 (4)
C140.08988 (10)1.1419 (5)0.29100 (7)0.0444 (4)
H140.10641.24480.25080.053*
C150.00750 (10)1.1007 (5)0.32127 (7)0.0411 (4)
H150.03111.17750.30140.049*
C160.49030 (11)0.9268 (6)0.33992 (9)0.0601 (5)
H16A0.50940.99000.30400.090*
H16B0.49470.68060.34600.090*
H16C0.52331.04100.37770.090*
C170.29207 (11)0.9581 (6)0.31075 (9)0.0553 (5)
H17A0.34471.00690.28100.083*
H17B0.28821.07160.35070.083*
H17C0.28620.71270.31750.083*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0397 (6)0.0506 (7)0.0330 (5)0.0022 (5)0.0113 (4)0.0064 (5)
O20.0556 (7)0.0711 (9)0.0343 (5)0.0069 (7)0.0107 (5)0.0164 (6)
O30.0481 (7)0.0774 (10)0.0384 (6)0.0072 (7)0.0054 (5)0.0148 (6)
O40.0448 (7)0.0732 (10)0.0467 (6)0.0002 (7)0.0183 (5)0.0100 (6)
O50.0428 (6)0.0721 (9)0.0436 (6)0.0051 (7)0.0102 (5)0.0118 (6)
C10.0377 (8)0.0370 (9)0.0324 (7)0.0006 (7)0.0075 (6)0.0016 (6)
C20.0455 (9)0.0460 (11)0.0310 (7)0.0009 (8)0.0093 (6)0.0042 (7)
C30.0440 (9)0.0453 (11)0.0363 (7)0.0039 (8)0.0136 (6)0.0008 (7)
C40.0385 (8)0.0506 (11)0.0408 (8)0.0007 (8)0.0079 (6)0.0003 (8)
C50.0453 (9)0.0430 (10)0.0323 (7)0.0006 (8)0.0060 (6)0.0003 (7)
C60.0425 (8)0.0351 (9)0.0295 (6)0.0002 (8)0.0078 (6)0.0008 (6)
C70.0499 (9)0.0383 (10)0.0304 (7)0.0008 (8)0.0106 (6)0.0004 (7)
C80.0458 (9)0.0459 (10)0.0337 (7)0.0021 (8)0.0150 (6)0.0028 (7)
C90.0446 (9)0.0345 (9)0.0319 (7)0.0008 (8)0.0149 (6)0.0026 (6)
C100.0432 (8)0.0323 (9)0.0320 (7)0.0016 (7)0.0125 (6)0.0007 (6)
C110.0475 (9)0.0475 (11)0.0328 (7)0.0007 (9)0.0125 (6)0.0071 (7)
C120.0459 (9)0.0463 (11)0.0379 (7)0.0017 (8)0.0165 (7)0.0036 (7)
C130.0423 (9)0.0410 (10)0.0359 (7)0.0044 (8)0.0102 (6)0.0007 (7)
C140.0504 (10)0.0499 (11)0.0341 (7)0.0062 (9)0.0140 (7)0.0075 (7)
C150.0473 (9)0.0438 (10)0.0361 (7)0.0027 (8)0.0183 (7)0.0053 (7)
C160.0520 (11)0.0720 (14)0.0629 (11)0.0021 (11)0.0269 (9)0.0062 (10)
C170.0429 (9)0.0675 (14)0.0551 (10)0.0014 (10)0.0131 (8)0.0029 (10)
Geometric parameters (Å, º) top
O1—C91.3645 (17)C8—C91.354 (2)
O1—C11.3804 (18)C8—H80.93
O2—C71.2578 (17)C9—C101.462 (2)
O3—C51.3526 (18)C10—C111.397 (2)
O3—H30.82C10—C151.400 (2)
O4—C31.3652 (19)C11—C121.377 (2)
O4—C161.420 (2)C11—H110.93
O5—C131.3570 (18)C12—C131.387 (2)
O5—C171.426 (2)C12—H120.93
C1—C21.371 (2)C13—C141.391 (2)
C1—C61.402 (2)C14—C151.373 (2)
C2—C31.389 (2)C14—H140.93
C2—H20.93C15—H150.93
C3—C41.393 (2)C16—H16A0.96
C4—C51.379 (2)C16—H16B0.96
C4—H40.93C16—H16C0.96
C5—C61.408 (2)C17—H17A0.96
C6—C71.441 (2)C17—H17B0.96
C7—C81.426 (2)C17—H17C0.96
C9—O1—C1120.35 (11)C11—C10—C15117.37 (15)
C5—O3—H3109.5C11—C10—C9121.11 (13)
C3—O4—C16118.12 (14)C15—C10—C9121.46 (14)
C13—O5—C17118.72 (13)C12—C11—C10122.24 (14)
C2—C1—O1116.89 (13)C12—C11—H11118.9
C2—C1—C6122.80 (14)C10—C11—H11118.9
O1—C1—C6120.31 (13)C11—C12—C13119.23 (14)
C1—C2—C3117.78 (14)C11—C12—H12120.4
C1—C2—H2121.1C13—C12—H12120.4
C3—C2—H2121.1O5—C13—C12124.69 (14)
O4—C3—C2114.83 (14)O5—C13—C14115.66 (13)
O4—C3—C4123.09 (15)C12—C13—C14119.65 (15)
C2—C3—C4122.08 (14)C15—C14—C13120.59 (14)
C5—C4—C3118.71 (15)C15—C14—H14119.7
C5—C4—H4120.6C13—C14—H14119.7
C3—C4—H4120.6C14—C15—C10120.92 (14)
O3—C5—C4119.48 (14)C14—C15—H15119.5
O3—C5—C6119.26 (14)C10—C15—H15119.5
C4—C5—C6121.25 (14)O4—C16—H16A109.5
C1—C6—C5117.37 (14)O4—C16—H16B109.5
C1—C6—C7120.18 (14)H16A—C16—H16B109.5
C5—C6—C7122.44 (13)O4—C16—H16C109.5
O2—C7—C8122.75 (14)H16A—C16—H16C109.5
O2—C7—C6121.62 (15)H16B—C16—H16C109.5
C8—C7—C6115.63 (13)O5—C17—H17A109.5
C9—C8—C7122.34 (14)O5—C17—H17B109.5
C9—C8—H8118.8H17A—C17—H17B109.5
C7—C8—H8118.8O5—C17—H17C109.5
C8—C9—O1121.16 (14)H17A—C17—H17C109.5
C8—C9—C10126.55 (14)H17B—C17—H17C109.5
O1—C9—C10112.28 (12)
C9—O1—C1—C2177.38 (14)C5—C6—C7—C8178.31 (15)
C9—O1—C1—C61.6 (2)O2—C7—C8—C9178.69 (16)
O1—C1—C2—C3178.23 (14)C6—C7—C8—C90.3 (2)
C6—C1—C2—C30.7 (3)C7—C8—C9—O11.7 (3)
C16—O4—C3—C2171.93 (16)C7—C8—C9—C10176.83 (16)
C16—O4—C3—C47.7 (3)C1—O1—C9—C82.4 (2)
C1—C2—C3—O4178.75 (15)C1—O1—C9—C10176.37 (13)
C1—C2—C3—C40.9 (3)C8—C9—C10—C113.7 (3)
O4—C3—C4—C5179.36 (16)O1—C9—C10—C11174.93 (14)
C2—C3—C4—C50.3 (3)C8—C9—C10—C15179.17 (16)
C3—C4—C5—O3179.93 (16)O1—C9—C10—C152.2 (2)
C3—C4—C5—C60.6 (3)C15—C10—C11—C120.9 (3)
C2—C1—C6—C50.1 (2)C9—C10—C11—C12176.32 (15)
O1—C1—C6—C5179.00 (14)C10—C11—C12—C130.1 (3)
C2—C1—C6—C7178.76 (16)C17—O5—C13—C123.3 (3)
O1—C1—C6—C70.1 (2)C17—O5—C13—C14176.77 (16)
O3—C5—C6—C1179.90 (15)C11—C12—C13—O5179.16 (16)
C4—C5—C6—C10.8 (3)C11—C12—C13—C140.9 (3)
O3—C5—C6—C71.3 (3)O5—C13—C14—C15179.42 (15)
C4—C5—C6—C7178.07 (15)C12—C13—C14—C150.6 (3)
C1—C6—C7—O2179.49 (15)C13—C14—C15—C100.4 (3)
C5—C6—C7—O20.7 (3)C11—C10—C15—C141.1 (2)
C1—C6—C7—C80.5 (2)C9—C10—C15—C14176.05 (16)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O20.821.832.571 (2)149
C4—H4···O3i0.932.543.441 (2)163
C12—H12···O2ii0.932.523.430 (2)167
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1, z+1.
 
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