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

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CHEMISTRY
ISSN: 2053-2296

Pseudokobusine. Erratum

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aDepartment of Physics, Faculty of Arts and Sciences, Erciyes University, 38039 Kayseri, Turkey
*Correspondence e-mail: akkurt@erciyes.edu.tr

(Received 3 January 2001; accepted 5 February 2001)

In the paper by Bhattacharyya et al. [Acta Cryst. (2001), C57, 68–69[Bhattacharyya, K., Kar, T., Bocelli, G., Righi, L. & Joshi, B. S. (2001). Acta Cryst. C57, 68-69.]], the chemical diagram of the title compound, C20H27NO3, is incorrect.

1. Comment

When comparing the revised diagram of pseudokobusine, (I[link]), with the ORTEP drawing (Fig. 1[link]), the N1 atom is connected to

[Scheme 1]
the C6 atom of the hydroxyl group, but in the diagram published originally, the N1 atom is not connected to a C atom bearing a hydroxyl group. The molecular formula of the erroneous structure would be C21H29NO3 and not C20H27NO3, as it should be.

Supporting information


Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SHELXTLNT (Bruker, 1999); program(s) used to solve structure: SIR97 (Cascarano et al., 1996); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ZORTEP (Zsolnai & Huttner, 1994); software used to prepare material for publication: SHELXL97 and PARST (Nardelli, 1983).

Hetisan-6, 11(β), 15(β)-triol top
Crystal data top
C20H27NO3Dx = 1.297 Mg m3
Mr = 329.43Melting point: 271° K
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 8.0746 (8) ÅCell parameters from >10σ reflections
b = 11.4613 (11) Åθ = 3.0–30.6°
c = 9.1121 (9) ŵ = 0.09 mm1
β = 90.338 (2)°T = 293 K
V = 843.27 (14) Å3Plate, colourless
Z = 20.38 × 0.26 × 0.19 mm
F(000) = 356
Data collection top
Bruker 1000
diffractometer
2455 independent reflections
Radiation source: fine-focus sealed tube1335 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.05
ω scansθmax = 30.6°, θmin = 2.2°
Absorption correction: empirical (using intensity measurements)
(SADABS; Bruker, 1998)
h = 117
Tmin = 0.97, Tmax = 0.98k = 1616
6766 measured reflectionsl = 1212
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.043P)2 + 0.0279P]
where P = (Fo2 + 2Fc2)/3
Least-squares matrix: full(Δ/σ)max = 0.004
R[F2 > 2σ(F2)] = 0.044Δρmax = 0.16 e Å3
wR(F2) = 0.094Δρmin = 0.15 e Å3
S = 0.81Extinction correction: SHELXL97 (Sheldrick, 1997)
2455 reflectionsExtinction coefficient: 0.006 (2)
222 parametersAbsolute structure: Flack (1983)
1 restraintAbsolute structure parameter: 0.5 (16)
H-atom parameters constrained
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
C10.1656 (4)0.1295 (3)0.3742 (3)0.0534 (9)
H1A0.10360.18520.43230.064*
H1B0.08840.09090.30830.064*
C20.2429 (5)0.0398 (3)0.4751 (4)0.0639 (10)
H2A0.15850.00790.53890.077*
H2B0.28770.02360.41710.077*
C30.3784 (5)0.0925 (3)0.5667 (4)0.0597 (9)
H3A0.43250.03060.62150.072*
H3B0.32880.14520.63720.072*
C40.5109 (4)0.1598 (3)0.4808 (3)0.0456 (7)
C50.4346 (4)0.2504 (2)0.3757 (3)0.0393 (7)
H50.40320.32370.42350.047*
C60.5675 (3)0.2651 (2)0.2554 (3)0.0371 (7)
C70.5155 (3)0.3358 (2)0.1237 (3)0.0364 (7)
H7A0.60060.33020.04940.044*
H7B0.50640.41710.15220.044*
C80.3522 (3)0.2963 (2)0.0585 (3)0.0332 (6)
C90.2203 (3)0.2903 (2)0.1809 (3)0.0376 (7)
H90.21680.36500.23310.045*
C100.2944 (3)0.1949 (2)0.2838 (3)0.0380 (7)
C110.0504 (4)0.2661 (3)0.1100 (4)0.0505 (8)
H110.00590.20680.16900.061*
C120.0718 (4)0.2175 (3)0.0445 (4)0.0509 (8)
H120.03420.18960.08390.061*
C130.1968 (4)0.1183 (3)0.0356 (3)0.0492 (8)
H13A0.21230.08490.13240.059*
H13B0.15510.05760.02850.059*
C140.3648 (4)0.1638 (2)0.0244 (3)0.0385 (7)
H140.45520.14730.04380.046*
C150.2939 (3)0.3693 (2)0.0724 (3)0.0364 (6)
H150.38280.37540.14480.044*
C160.1429 (4)0.3117 (3)0.1415 (3)0.0461 (7)
C170.0814 (5)0.3421 (3)0.2683 (4)0.0689 (10)
H17A0.01270.30500.30470.083*
H17B0.13150.40100.32250.083*
C180.6292 (5)0.2123 (3)0.5956 (3)0.0666 (10)
H18A0.71630.25380.54680.100*
H18B0.67600.15090.65430.100*
H18C0.56930.26510.65750.100*
C190.6057 (4)0.0843 (3)0.3667 (3)0.0490 (8)
H19A0.72310.08350.38970.059*
H19B0.56530.00460.36860.059*
C200.4017 (4)0.1159 (2)0.1768 (3)0.0403 (7)
H200.37170.03330.18480.048*
O210.7181 (3)0.30584 (19)0.3133 (2)0.0520 (6)
H210.77720.32870.24640.078*
O220.0502 (3)0.3697 (2)0.1095 (3)0.0650 (7)
H220.00340.42450.07660.098*
O230.2510 (3)0.48421 (16)0.0186 (2)0.0494 (6)
H230.28440.53380.07610.074*
N10.5773 (3)0.13643 (19)0.2191 (3)0.0419 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0526 (19)0.0507 (19)0.0572 (19)0.0001 (16)0.0152 (17)0.0183 (16)
C20.072 (2)0.0528 (19)0.067 (2)0.0072 (19)0.014 (2)0.0259 (19)
C30.081 (2)0.0485 (19)0.0500 (18)0.0078 (18)0.0123 (19)0.0157 (16)
C40.0573 (19)0.0412 (15)0.0385 (16)0.0056 (15)0.0002 (15)0.0000 (14)
C50.0502 (17)0.0302 (14)0.0375 (15)0.0056 (13)0.0091 (14)0.0015 (12)
C60.0360 (16)0.0346 (15)0.0408 (16)0.0009 (13)0.0026 (13)0.0054 (13)
C70.0359 (15)0.0331 (14)0.0404 (16)0.0024 (12)0.0092 (13)0.0007 (12)
C80.0347 (15)0.0263 (12)0.0385 (15)0.0004 (12)0.0075 (13)0.0031 (12)
C90.0353 (15)0.0290 (14)0.0485 (17)0.0012 (12)0.0122 (14)0.0059 (13)
C100.0416 (16)0.0294 (13)0.0430 (15)0.0018 (12)0.0096 (14)0.0038 (13)
C110.0349 (16)0.0394 (17)0.077 (2)0.0027 (14)0.0077 (16)0.0203 (16)
C120.0378 (17)0.0457 (18)0.069 (2)0.0125 (15)0.0094 (16)0.0100 (17)
C130.0558 (19)0.0352 (15)0.0567 (19)0.0077 (15)0.0061 (17)0.0034 (14)
C140.0419 (16)0.0319 (13)0.0419 (15)0.0002 (12)0.0027 (14)0.0028 (13)
C150.0367 (15)0.0321 (14)0.0405 (15)0.0014 (12)0.0053 (13)0.0004 (13)
C160.0444 (18)0.0403 (16)0.0536 (19)0.0003 (13)0.0048 (15)0.0064 (14)
C170.065 (2)0.062 (2)0.079 (2)0.0146 (19)0.024 (2)0.018 (2)
C180.092 (3)0.059 (2)0.0488 (19)0.009 (2)0.005 (2)0.0011 (18)
C190.058 (2)0.0428 (17)0.0458 (17)0.0118 (15)0.0002 (16)0.0013 (14)
C200.0442 (17)0.0256 (13)0.0513 (17)0.0015 (13)0.0016 (15)0.0026 (13)
O210.0461 (13)0.0595 (14)0.0505 (13)0.0068 (11)0.0031 (11)0.0026 (12)
O220.0430 (13)0.0596 (14)0.0926 (18)0.0134 (12)0.0126 (13)0.0258 (14)
O230.0603 (14)0.0328 (10)0.0551 (13)0.0023 (10)0.0119 (11)0.0071 (10)
N10.0446 (15)0.0368 (13)0.0441 (14)0.0094 (12)0.0021 (12)0.0035 (11)
Geometric parameters (Å, º) top
C6—O211.403 (3)C8—C141.553 (3)
C11—O221.440 (3)C8—C91.548 (3)
C15—O231.448 (3)C9—C111.538 (4)
C6—N11.513 (3)C9—C101.557 (4)
C14—C201.522 (4)C9—H90.9800
C16—C171.303 (4)C10—C201.590 (4)
C19—N11.488 (4)C11—C121.525 (5)
C20—N11.486 (4)C11—H110.9800
C1—C21.512 (4)C12—C161.511 (4)
C1—C101.527 (4)C12—C131.521 (4)
C1—H1A0.9700C12—H120.9800
C1—H1B0.9700C13—C141.550 (4)
C2—C31.499 (5)C13—H13A0.9700
C2—H2A0.9700C13—H13B0.9700
C2—H2B0.9700C14—H140.9800
C3—C41.536 (4)C15—C161.520 (4)
C3—H3A0.9700C15—H150.9800
C3—H3B0.9700C17—H17A0.9300
C4—C51.540 (4)C17—H17B0.9300
C4—C181.535 (5)C18—H18A0.9600
C4—C191.558 (4)C18—H18B0.9600
C5—C61.547 (4)C18—H18C0.9600
C5—C101.542 (4)C19—H19A0.9700
C5—H50.9800C19—H19B0.9700
C6—C71.506 (4)C20—H200.9800
C7—C81.513 (4)O21—H210.8200
C7—H7A0.9700O22—H220.8200
C7—H7B0.9700O23—H230.8200
C8—C151.529 (4)
O21—C6—C5111.9 (2)C1—C10—C9114.1 (2)
O21—C6—C7110.9 (2)C5—C10—C9108.4 (2)
N1—C6—C7111.4 (2)C1—C10—C20115.3 (2)
C17—C16—C12124.5 (3)C5—C10—C2099.6 (2)
C17—C16—C15123.5 (3)C9—C10—C20103.8 (2)
C19—N1—C20108.2 (2)O22—C11—C12111.5 (3)
C19—N1—C6101.6 (2)O22—C11—C9110.8 (2)
C20—N1—C699.2 (2)C12—C11—C9110.4 (2)
C2—C1—C10112.4 (3)O22—C11—H11108.0
C2—C1—H1A109.1C12—C11—H11108.0
C10—C1—H1A109.1C9—C11—H11108.0
C2—C1—H1B109.1C16—C12—C13108.1 (3)
C10—C1—H1B109.1C16—C12—C11108.9 (3)
H1A—C1—H1B107.8C13—C12—C11107.6 (3)
C3—C2—C1111.2 (3)C16—C12—H12110.7
C3—C2—H2A109.4C13—C12—H12110.7
C1—C2—H2A109.4C11—C12—H12110.7
C3—C2—H2B109.4C12—C13—C14110.3 (2)
C1—C2—H2B109.4C12—C13—H13A109.6
H2A—C2—H2B108.0C14—C13—H13A109.6
C2—C3—C4115.3 (3)C12—C13—H13B109.6
C2—C3—H3A108.5C14—C13—H13B109.6
C4—C3—H3A108.5H13A—C13—H13B108.1
C2—C3—H3B108.5C20—C14—C8100.5 (2)
C4—C3—H3B108.5C20—C14—C13111.5 (2)
H3A—C3—H3B107.5C8—C14—C13110.0 (2)
C3—C4—C5112.2 (3)C20—C14—H14111.5
C3—C4—C18106.4 (2)C8—C14—H14111.5
C5—C4—C18113.8 (3)C13—C14—H14111.5
C3—C4—C19114.1 (2)O23—C15—C16110.0 (2)
C5—C4—C1999.0 (2)O23—C15—C8107.9 (2)
C18—C4—C19111.5 (3)C16—C15—C8109.1 (2)
C4—C5—C6103.7 (2)O23—C15—H15109.9
C4—C5—C10110.4 (2)C16—C15—H15109.9
C6—C5—C1099.8 (2)C8—C15—H15109.9
C4—C5—H5113.9C12—C16—C15112.0 (3)
C6—C5—H5113.9C16—C17—H17A120.0
C10—C5—H5113.9C16—C17—H17B120.0
O21—C6—N1111.1 (2)H17A—C17—H17B120.0
N1—C6—C595.0 (2)C4—C18—H18A109.5
C7—C6—C5115.6 (2)C4—C18—H18B109.5
C6—C7—C8112.9 (2)H18A—C18—H18B109.5
C6—C7—H7A109.0C4—C18—H18C109.5
C8—C7—H7A109.0H18A—C18—H18C109.5
C6—C7—H7B109.0H18B—C18—H18C109.5
C8—C7—H7B109.0N1—C19—C4107.9 (2)
H7A—C7—H7B107.8N1—C19—H19A110.1
C7—C8—C15113.9 (2)C4—C19—H19A110.1
C7—C8—C14108.3 (2)N1—C19—H19B110.1
C15—C8—C14113.5 (2)C4—C19—H19B110.1
C7—C8—C9109.4 (2)H19A—C19—H19B108.4
C15—C8—C9112.1 (2)N1—C20—C14111.2 (2)
C14—C8—C998.5 (2)N1—C20—C10105.9 (2)
C11—C9—C8108.7 (2)C14—C20—C10104.5 (2)
C11—C9—C10117.7 (2)N1—C20—H20111.7
C8—C9—C10101.6 (2)C14—C20—H20111.7
C11—C9—H9109.5C10—C20—H20111.7
C8—C9—H9109.5C6—O21—H21109.5
C10—C9—H9109.5C11—O22—H22109.5
C1—C10—C5114.2 (2)C15—O23—H23109.5
C10—C5—C6—O21174.7 (2)C8—C9—C11—C1218.3 (3)
O21—C6—C7—C8179.2 (2)C10—C9—C11—C1296.4 (3)
C8—C9—C11—O22105.6 (3)C9—C11—C12—C1667.6 (3)
O22—C11—C12—C1655.9 (3)O22—C11—C12—C13172.9 (2)
C9—C8—C15—O2356.6 (3)C9—C11—C12—C1349.3 (3)
C11—C12—C16—C17129.2 (3)C16—C12—C13—C1457.7 (3)
O23—C15—C16—C12105.4 (3)C11—C12—C13—C1459.8 (3)
C8—C15—C16—C17168.4 (3)C7—C8—C14—C2059.6 (3)
C10—C1—C2—C351.8 (4)C15—C8—C14—C20172.9 (2)
C1—C2—C3—C452.0 (4)C9—C8—C14—C2054.2 (3)
C2—C3—C4—C551.2 (4)C7—C8—C14—C13177.2 (2)
C2—C3—C4—C18176.4 (3)C15—C8—C14—C1355.2 (3)
C2—C3—C4—C1960.3 (4)C9—C8—C14—C1363.4 (3)
C3—C4—C5—C6154.7 (2)C12—C13—C14—C20111.3 (3)
C18—C4—C5—C684.4 (3)C12—C13—C14—C80.7 (3)
C19—C4—C5—C634.0 (3)C7—C8—C15—O2368.4 (3)
C3—C4—C5—C1048.6 (3)C14—C8—C15—O23167.0 (2)
C18—C4—C5—C10169.5 (2)C7—C8—C15—C16172.1 (2)
C19—C4—C5—C1072.1 (3)C14—C8—C15—C1647.5 (3)
C4—C5—C6—O2160.7 (3)C9—C8—C15—C1663.0 (3)
C4—C5—C6—N154.4 (3)C13—C12—C16—C17114.2 (4)
C10—C5—C6—N159.6 (2)C13—C12—C16—C1567.0 (3)
C4—C5—C6—C7171.0 (2)C11—C12—C16—C1549.6 (3)
C10—C5—C6—C757.0 (3)O23—C15—C16—C1773.5 (4)
N1—C6—C7—C856.5 (3)C8—C15—C16—C1212.8 (3)
C5—C6—C7—C850.4 (3)C3—C4—C19—N1119.9 (3)
C6—C7—C8—C15178.1 (2)C5—C4—C19—N10.5 (3)
C6—C7—C8—C1454.5 (3)C18—C4—C19—N1119.6 (3)
C6—C7—C8—C951.8 (3)C8—C14—C20—N176.8 (3)
C7—C8—C9—C11172.5 (2)C13—C14—C20—N1166.7 (2)
C15—C8—C9—C1145.1 (3)C8—C14—C20—C1036.9 (3)
C14—C8—C9—C1174.6 (3)C13—C14—C20—C1079.6 (3)
C7—C8—C9—C1062.7 (2)C1—C10—C20—N1122.9 (3)
C15—C8—C9—C10169.9 (2)C5—C10—C20—N10.3 (2)
C14—C8—C9—C1050.2 (2)C9—C10—C20—N1111.5 (2)
C2—C1—C10—C553.2 (3)C1—C10—C20—C14119.6 (3)
C2—C1—C10—C9178.6 (3)C5—C10—C20—C14117.7 (2)
C2—C1—C10—C2061.3 (4)C9—C10—C20—C146.0 (3)
C4—C5—C10—C151.0 (3)C4—C19—N1—C2070.2 (3)
C6—C5—C10—C1159.7 (2)C4—C19—N1—C633.7 (3)
C4—C5—C10—C9179.4 (2)C14—C20—N1—C19178.2 (2)
C6—C5—C10—C971.9 (2)C10—C20—N1—C1968.9 (2)
C4—C5—C10—C2072.4 (2)C14—C20—N1—C676.2 (2)
C6—C5—C10—C2036.3 (2)C10—C20—N1—C636.7 (2)
C11—C9—C10—C135.2 (3)O21—C6—N1—C1963.5 (3)
C8—C9—C10—C1153.8 (2)C7—C6—N1—C19172.2 (2)
C11—C9—C10—C5163.6 (2)C5—C6—N1—C1952.3 (2)
C8—C9—C10—C577.8 (2)O21—C6—N1—C20174.4 (2)
C11—C9—C10—C2091.1 (3)C7—C6—N1—C2061.4 (2)
C8—C9—C10—C2027.5 (2)C5—C6—N1—C2058.6 (2)
C10—C9—C11—O22139.7 (2)
 

References

First citationBhattacharyya, K., Kar, T., Bocelli, G., Righi, L. & Joshi, B. S. (2001). Acta Cryst. C57, 68–69.  Web of Science CSD CrossRef CAS IUCr Journals Google Scholar

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