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The title compound, C12H18N4O3S, is the first example of a fused dicyclic hexa­hydro-4-oxa-5-thia-1,6,7a-triazaindene ring system. The structure comprises two mol­ecules in the asymmetric unit, which differ in terms of the orientation of their pendant n-propyl groups.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806033757/tk2075sup1.cif
Contains datablocks global, III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806033757/tk2075IIIsup2.hkl
Contains datablock III

CCDC reference: 625002

Key indicators

  • Single-crystal X-ray study
  • T = 123 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.042
  • wR factor = 0.102
  • Data-to-parameter ratio = 18.4

checkCIF/PLATON results

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Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.61 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.52 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

7-(Piperidin-1-yl)-2-propyl-4-oxa-5-thia-1,6,7a-triazaindene 5,5-dioxide top
Crystal data top
C12H18N4O3SZ = 4
Mr = 298.36F(000) = 632
Triclinic, P1Dx = 1.448 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.6834 (1) ÅCell parameters from 18009 reflections
b = 11.9792 (2) Åθ = 1.6–28.3°
c = 13.5579 (2) ŵ = 0.25 mm1
α = 82.820 (1)°T = 123 K
β = 69.571 (1)°Prismatic, colourless
γ = 68.184 (1)°0.25 × 0.20 × 0.18 mm
V = 1368.22 (4) Å3
Data collection top
Nonius KappaCCD area-detector
diffractometer
4307 reflections with I > 2σ(I)
Radiation source: Enraf–Nonius FR590Rint = 0.045
Horizonally mounted graphite crystal monochromatorθmax = 28.3°, θmin = 2.4°
Detector resolution: 9 pixels mm-1h = 1212
CCD rotation images, thick slices scansk = 1515
18184 measured reflectionsl = 1817
6665 independent 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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0483P)2]
where P = (Fo2 + 2Fc2)/3
6665 reflections(Δ/σ)max = 0.001
363 parametersΔρmax = 0.29 e Å3
0 restraintsΔρmin = 0.44 e Å3
Special details top

Experimental. 1H NMR (CDCl3, δ, p.p.m.): 5.84 (1H, s, CCH), 4.31 (2H, br s, NCH2), 3.76 (2H, br s, NCH2), 2.57 (2H, t, J = 7.5 Hz, CH2CN), 1.74 (6H, br s, 3CH2), 1.67 (2H, sextet, CH3), 0.97 (3H, t, J = 7.4 Hz, CH2CH3); 13C NMR (CDCl3, δ, p.p.m.): 13.7, 21.3, 23.9, 25.4, 26.2, 31.0, 48.5, 51.0, 92.5, 146.8, 151.0, 157.3.

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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

7.9005 (0.0055) x - 2.5725 (0.0098) y + 5.8302 (0.0133) z = 5.3100 (0.0107)

* -0.0277 (0.0005) C13 * 0.0564 (0.0010) N6 * -0.0562 (0.0010) C19 * 0.0275 (0.0005) N5 0.4991 (0.0026) S2 - 0.2447 (0.0029) O6

Rms deviation of fitted atoms = 0.0443

9.2385 (0.0023) x + 0.9411 (0.0101) y + 4.0589 (0.0153) z = 3.6532 (0.0072)

Angle to previous plane (with approximate e.s.d.) = 20.19 (0.09)

* -0.0244 (0.0005) N1 * 0.0493 (0.0010) C7 * -0.0498 (0.0010) N2 * 0.0249 (0.0005) C1 - 0.5592 (0.0026) S1 0.2240 (0.0029) O3

Rms deviation of fitted atoms = 0.0391

7.7007 (0.0048) x - 2.3508 (0.0116) y + 7.5469 (0.0124) z = 6.7588 (0.0108)

Angle to previous plane (with approximate e.s.d.) = 25.16 (0.09)

* -0.0036 (0.0006) C14 * 0.0060 (0.0009) C13 * -0.0059 (0.0009) N6 * 0.0035 (0.0006) N7

Rms deviation of fitted atoms = 0.0049

7.7426 (0.0039) x - 2.2016 (0.0116) y + 7.6799 (0.0128) z = 6.8961 (0.0130)

Angle to previous plane (with approximate e.s.d.) = 0.88 (0.14)

* -0.0012 (0.0005) O6 * 0.0024 (0.0009) C13 * -0.0024 (0.0010) N6 * 0.0012 (0.0005) C19

Rms deviation of fitted atoms = 0.0019

8.9830 (0.0043) x + 0.5539 (0.0123) y + 2.0006 (0.0146) z = 2.6640 (0.0110)

Angle to previous plane (with approximate e.s.d.) = 31.72 (0.09)

* 0.0083 (0.0009) N2 * -0.0085 (0.0010) C1 * -0.0050 (0.0006) N3 * 0.0052 (0.0006) C2

Rms deviation of fitted atoms = 0.0070

9.0126 (0.0043) x + 0.5805 (0.0121) y + 2.1855 (0.0140) z = 2.7478 (0.0129)

Angle to previous plane (with approximate e.s.d.) = 0.79 (0.12)

* -0.0019 (0.0005) C7 * 0.0039 (0.0010) N2 * -0.0039 (0.0010) C1 * 0.0019 (0.0005) O3

Rms deviation of fitted atoms = 0.0031

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
C10.17850 (19)0.57720 (14)0.36605 (13)0.0178 (4)
C20.1986 (2)0.48629 (15)0.30769 (13)0.0199 (4)
H20.19940.40780.33030.024*
C30.2185 (2)0.53391 (14)0.20444 (13)0.0178 (4)
C40.2367 (2)0.47276 (15)0.10813 (14)0.0241 (4)
H4A0.28480.51390.04500.029*
H4B0.13090.48190.10800.029*
C50.3370 (2)0.33948 (16)0.10005 (15)0.0293 (5)
H5A0.29350.29930.16550.035*
H5B0.32930.30370.04100.035*
C60.5076 (2)0.31467 (19)0.08303 (17)0.0405 (5)
H6A0.51710.34480.14350.061*
H6B0.55140.35520.01900.061*
H6C0.56570.22780.07550.061*
C70.17194 (19)0.78497 (14)0.33884 (13)0.0155 (4)
C80.1781 (2)0.98772 (14)0.31655 (13)0.0204 (4)
H8A0.11130.99370.39150.024*
H8B0.11841.05080.27720.024*
C90.3284 (2)1.00774 (16)0.30660 (14)0.0229 (4)
H9A0.38440.94810.35000.028*
H9B0.30191.08900.33310.028*
C100.4350 (2)0.99546 (15)0.19238 (13)0.0216 (4)
H10A0.53601.00200.18780.026*
H10B0.38441.06130.15050.026*
C110.4661 (2)0.87439 (15)0.14774 (14)0.0234 (4)
H11A0.52720.87100.07180.028*
H11B0.53080.80950.18300.028*
C120.3153 (2)0.85237 (15)0.16207 (13)0.0206 (4)
H12A0.25710.90980.11870.025*
H12B0.34150.76990.13830.025*
C130.07253 (19)0.11250 (14)0.85739 (13)0.0163 (4)
C140.1051 (2)0.02139 (15)0.79455 (13)0.0186 (4)
H140.06850.04430.81170.022*
C150.2066 (2)0.04572 (14)0.69668 (13)0.0180 (4)
C160.2706 (2)0.02444 (15)0.59642 (13)0.0222 (4)
H16A0.35940.00210.54740.027*
H16B0.18750.00120.56340.027*
C170.3274 (2)0.16004 (15)0.61085 (14)0.0242 (4)
H17A0.24240.18200.66540.029*
H17B0.34980.19920.54410.029*
C180.4734 (2)0.20726 (17)0.64273 (18)0.0381 (5)
H18A0.55960.18920.58750.057*
H18B0.50340.29450.65260.057*
H18C0.45220.16870.70870.057*
C190.13916 (19)0.29273 (14)0.84172 (13)0.0151 (4)
C200.2128 (2)0.38914 (15)0.66457 (13)0.0199 (4)
H20A0.13800.46630.64940.024*
H20B0.19690.32300.63820.024*
C210.3797 (2)0.38526 (15)0.60995 (14)0.0253 (4)
H21A0.39920.39570.53330.030*
H21B0.45420.30590.62150.030*
C220.4078 (2)0.48402 (16)0.65205 (15)0.0279 (5)
H22A0.34500.56330.63080.033*
H22B0.52040.47480.62080.033*
C230.3625 (2)0.47952 (16)0.77182 (15)0.0294 (5)
H23A0.43800.40680.79240.035*
H23B0.36920.55070.79730.035*
C240.1969 (2)0.47732 (15)0.82328 (14)0.0245 (4)
H24A0.17400.46730.90030.029*
H24B0.11960.55430.81030.029*
N10.11644 (17)0.80440 (12)0.44248 (10)0.0185 (3)
N20.18862 (16)0.67496 (11)0.30195 (10)0.0157 (3)
N30.21167 (17)0.64692 (12)0.19956 (11)0.0179 (3)
N40.21523 (16)0.86757 (12)0.27451 (10)0.0171 (3)
N50.07921 (17)0.31059 (12)0.94519 (11)0.0198 (3)
N60.14981 (16)0.18861 (11)0.80067 (10)0.0150 (3)
N70.23691 (16)0.14388 (12)0.69911 (10)0.0170 (3)
N80.18317 (17)0.37674 (12)0.77919 (10)0.0174 (3)
O10.11454 (14)0.73368 (10)0.51039 (9)0.0227 (3)
O20.04558 (15)0.71855 (11)0.62010 (9)0.0256 (3)
O30.15326 (14)0.58445 (10)0.47088 (9)0.0210 (3)
O40.07925 (17)0.25077 (11)1.11407 (9)0.0337 (4)
O50.18914 (16)0.11424 (11)1.03030 (10)0.0305 (3)
O60.02125 (14)0.13982 (10)0.95931 (9)0.0203 (3)
S20.04843 (6)0.20434 (4)1.02092 (3)0.02129 (12)
S10.03367 (5)0.71953 (4)0.51880 (3)0.01814 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0157 (9)0.0168 (8)0.0170 (9)0.0045 (7)0.0033 (7)0.0033 (7)
C20.0194 (9)0.0144 (8)0.0238 (10)0.0059 (7)0.0048 (8)0.0000 (7)
C30.0160 (9)0.0160 (8)0.0212 (9)0.0050 (7)0.0055 (7)0.0025 (7)
C40.0300 (11)0.0203 (9)0.0257 (10)0.0102 (8)0.0106 (9)0.0046 (8)
C50.0340 (12)0.0241 (10)0.0299 (11)0.0110 (9)0.0073 (9)0.0078 (8)
C60.0324 (13)0.0457 (13)0.0397 (13)0.0051 (10)0.0093 (10)0.0219 (10)
C70.0150 (9)0.0149 (8)0.0180 (9)0.0054 (7)0.0061 (7)0.0023 (7)
C80.0246 (10)0.0144 (8)0.0199 (9)0.0076 (7)0.0024 (8)0.0043 (7)
C90.0283 (11)0.0219 (9)0.0239 (10)0.0127 (8)0.0099 (8)0.0025 (8)
C100.0225 (10)0.0204 (9)0.0243 (10)0.0099 (8)0.0076 (8)0.0005 (8)
C110.0244 (10)0.0187 (9)0.0231 (10)0.0075 (8)0.0026 (8)0.0017 (8)
C120.0284 (11)0.0198 (9)0.0131 (9)0.0110 (8)0.0028 (8)0.0016 (7)
C130.0168 (9)0.0177 (8)0.0156 (9)0.0084 (7)0.0053 (7)0.0025 (7)
C140.0229 (10)0.0175 (8)0.0172 (9)0.0108 (7)0.0048 (8)0.0007 (7)
C150.0202 (9)0.0139 (8)0.0197 (9)0.0043 (7)0.0086 (8)0.0013 (7)
C160.0283 (11)0.0223 (9)0.0156 (9)0.0088 (8)0.0057 (8)0.0037 (7)
C170.0250 (11)0.0226 (9)0.0250 (10)0.0083 (8)0.0057 (8)0.0077 (8)
C180.0372 (13)0.0276 (11)0.0517 (14)0.0034 (9)0.0224 (11)0.0099 (10)
C190.0155 (9)0.0127 (8)0.0177 (9)0.0048 (7)0.0065 (7)0.0000 (7)
C200.0295 (11)0.0158 (8)0.0169 (9)0.0095 (8)0.0103 (8)0.0043 (7)
C210.0265 (11)0.0216 (9)0.0203 (10)0.0068 (8)0.0024 (8)0.0051 (8)
C220.0201 (10)0.0271 (10)0.0359 (12)0.0129 (8)0.0075 (9)0.0119 (9)
C230.0392 (12)0.0239 (10)0.0390 (12)0.0200 (9)0.0224 (10)0.0086 (9)
C240.0381 (12)0.0188 (9)0.0203 (10)0.0161 (8)0.0071 (9)0.0008 (8)
N10.0228 (8)0.0198 (7)0.0133 (7)0.0097 (6)0.0040 (6)0.0004 (6)
N20.0199 (8)0.0133 (7)0.0133 (7)0.0063 (6)0.0048 (6)0.0012 (6)
N30.0225 (8)0.0174 (7)0.0148 (7)0.0074 (6)0.0063 (6)0.0024 (6)
N40.0206 (8)0.0143 (7)0.0153 (7)0.0069 (6)0.0032 (6)0.0017 (6)
N50.0302 (9)0.0160 (7)0.0145 (7)0.0110 (6)0.0060 (7)0.0009 (6)
N60.0176 (8)0.0131 (7)0.0136 (7)0.0067 (6)0.0032 (6)0.0001 (6)
N70.0203 (8)0.0164 (7)0.0124 (7)0.0052 (6)0.0040 (6)0.0018 (6)
N80.0238 (8)0.0153 (7)0.0146 (7)0.0101 (6)0.0051 (6)0.0017 (6)
O10.0181 (7)0.0255 (7)0.0225 (7)0.0080 (5)0.0038 (5)0.0001 (5)
O20.0328 (8)0.0299 (7)0.0136 (6)0.0116 (6)0.0070 (6)0.0016 (5)
O30.0251 (7)0.0166 (6)0.0153 (6)0.0029 (5)0.0054 (5)0.0024 (5)
O40.0523 (9)0.0265 (7)0.0169 (7)0.0215 (7)0.0046 (6)0.0045 (6)
O50.0422 (9)0.0255 (7)0.0300 (7)0.0136 (6)0.0213 (7)0.0111 (6)
O60.0248 (7)0.0208 (6)0.0148 (6)0.0124 (5)0.0008 (5)0.0016 (5)
S20.0339 (3)0.0179 (2)0.0140 (2)0.0135 (2)0.0059 (2)0.00145 (18)
S10.0202 (2)0.0180 (2)0.0142 (2)0.00651 (18)0.00382 (18)0.00074 (17)
Geometric parameters (Å, º) top
S1—O11.4248 (13)C9—C101.521 (2)
S1—O21.4161 (12)C9—H9A0.9900
S1—O31.6511 (12)C9—H9B0.9900
S1—N11.5845 (13)C10—C111.526 (2)
N1—C71.334 (2)C10—H10A0.9900
N2—C71.401 (2)C10—H10B0.9900
N3—C31.325 (2)C11—C121.521 (2)
C1—C21.342 (2)C11—H11A0.9900
O3—C11.364 (2)C11—H11B0.9900
N2—N31.3908 (18)C12—N41.484 (2)
N2—C11.381 (2)C12—H12A0.9900
C2—C31.420 (2)C12—H12B0.9900
C2—H20.9500C14—H140.9500
S2—O41.4168 (13)C15—C161.499 (2)
S2—O51.4253 (13)C16—C171.520 (2)
S2—O61.6410 (13)C16—H16A0.9900
S2—N51.5825 (13)C16—H16B0.9900
C13—C141.344 (2)C17—C181.509 (3)
O6—C131.363 (2)C17—H17A0.9900
N6—C131.383 (2)C17—H17B0.9900
C14—C151.420 (2)C18—H18A0.9800
N5—C191.329 (2)C18—H18B0.9800
N6—N71.3901 (18)C18—H18C0.9800
N6—C191.383 (2)C19—N81.329 (2)
N7—C151.320 (2)C20—N81.477 (2)
C3—C41.502 (2)C20—C211.510 (2)
C4—C51.523 (2)C20—H20A0.9900
C4—H4A0.9900C20—H20B0.9900
C4—H4B0.9900C21—C221.522 (3)
C5—C61.503 (3)C21—H21A0.9900
C5—H5A0.9900C21—H21B0.9900
C5—H5B0.9900C22—C231.527 (3)
C6—H6A0.9800C22—H22A0.9900
C6—H6B0.9800C22—H22B0.9900
C6—H6C0.9800C23—C241.518 (3)
C7—N41.324 (2)C23—H23A0.9900
C8—N41.484 (2)C23—H23B0.9900
C8—C91.520 (2)C24—N81.477 (2)
C8—H8A0.9900C24—H24A0.9900
C8—H8B0.9900C24—H24B0.9900
C2—C1—O3130.96 (14)C18—C17—C16112.83 (15)
C2—C1—N2109.13 (14)C18—C17—H17A109.0
O3—C1—N2119.91 (14)C16—C17—H17A109.0
C1—C2—C3104.37 (14)C18—C17—H17B109.0
C1—C2—H2127.8C16—C17—H17B109.0
C3—C2—H2127.8H17A—C17—H17B107.8
N3—C3—C2112.55 (15)C17—C18—H18A109.5
N3—C3—C4120.14 (15)C17—C18—H18B109.5
C2—C3—C4127.23 (15)H18A—C18—H18B109.5
C3—C4—C5114.15 (15)C17—C18—H18C109.5
C3—C4—H4A108.7H18A—C18—H18C109.5
C5—C4—H4A108.7H18B—C18—H18C109.5
C3—C4—H4B108.7N5—C19—N8119.53 (14)
C5—C4—H4B108.7N5—C19—N6119.34 (14)
H4A—C4—H4B107.6N8—C19—N6121.09 (14)
C6—C5—C4113.83 (16)N8—C20—C21109.26 (14)
C6—C5—H5A108.8N8—C20—H20A109.8
C4—C5—H5A108.8C21—C20—H20A109.8
C6—C5—H5B108.8N8—C20—H20B109.8
C4—C5—H5B108.8C21—C20—H20B109.8
H5A—C5—H5B107.7H20A—C20—H20B108.3
C5—C6—H6A109.5C20—C21—C22110.57 (15)
C5—C6—H6B109.5C20—C21—H21A109.5
H6A—C6—H6B109.5C22—C21—H21A109.5
C5—C6—H6C109.5C20—C21—H21B109.5
H6A—C6—H6C109.5C22—C21—H21B109.5
H6B—C6—H6C109.5H21A—C21—H21B108.1
N4—C7—N1119.31 (14)C21—C22—C23111.41 (14)
N4—C7—N2122.13 (15)C21—C22—H22A109.3
N1—C7—N2118.51 (14)C23—C22—H22A109.3
N4—C8—C9110.52 (14)C21—C22—H22B109.3
N4—C8—H8A109.5C23—C22—H22B109.3
C9—C8—H8A109.5H22A—C22—H22B108.0
N4—C8—H8B109.5C24—C23—C22111.48 (15)
C9—C8—H8B109.5C24—C23—H23A109.3
H8A—C8—H8B108.1C22—C23—H23A109.3
C8—C9—C10110.48 (15)C24—C23—H23B109.3
C8—C9—H9A109.6C22—C23—H23B109.3
C10—C9—H9A109.6H23A—C23—H23B108.0
C8—C9—H9B109.6N8—C24—C23109.45 (15)
C10—C9—H9B109.6N8—C24—H24A109.8
H9A—C9—H9B108.1C23—C24—H24A109.8
C9—C10—C11110.16 (14)N8—C24—H24B109.8
C9—C10—H10A109.6C23—C24—H24B109.8
C11—C10—H10A109.6H24A—C24—H24B108.2
C9—C10—H10B109.6C7—N1—S1119.67 (12)
C11—C10—H10B109.6C1—N2—N3109.40 (13)
H10A—C10—H10B108.1C1—N2—C7123.45 (14)
C12—C11—C10112.72 (14)N3—N2—C7127.12 (13)
C12—C11—H11A109.0C3—N3—N2104.53 (13)
C10—C11—H11A109.0C7—N4—C8119.74 (13)
C12—C11—H11B109.0C7—N4—C12127.53 (14)
C10—C11—H11B109.0C8—N4—C12112.41 (12)
H11A—C11—H11B107.8C19—N5—S2119.72 (12)
N4—C12—C11109.96 (14)C13—N6—C19123.67 (14)
N4—C12—H12A109.7C13—N6—N7109.65 (13)
C11—C12—H12A109.7C19—N6—N7126.68 (13)
N4—C12—H12B109.7C15—N7—N6104.31 (13)
C11—C12—H12B109.7C19—N8—C20127.41 (14)
H12A—C12—H12B108.2C19—N8—C24120.63 (14)
C14—C13—O6131.57 (15)C20—N8—C24111.83 (12)
C14—C13—N6108.85 (14)C1—O3—S1111.55 (10)
O6—C13—N6119.55 (14)C13—O6—S2112.17 (10)
C13—C14—C15104.23 (14)O4—S2—O5118.47 (8)
C13—C14—H14127.9O4—S2—N5110.26 (8)
C15—C14—H14127.9O5—S2—N5113.23 (8)
N7—C15—C14112.93 (15)O4—S2—O6103.73 (8)
N7—C15—C16120.59 (15)O5—S2—O6105.85 (7)
C14—C15—C16126.42 (15)N5—S2—O6103.60 (7)
C15—C16—C17114.11 (14)O2—S1—O1118.86 (7)
C15—C16—H16A108.7O2—S1—N1110.39 (8)
C17—C16—H16A108.7O1—S1—N1113.54 (7)
C15—C16—H16B108.7O2—S1—O3103.91 (7)
C17—C16—H16B108.7O1—S1—O3105.73 (7)
H16A—C16—H16B107.6N1—S1—O3102.41 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C12—H12B···N30.992.192.914 (2)129
C20—H20B···N70.992.142.851 (2)127
 

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