Methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothia­zol-2-yl)acetate: a monoclinic polymorph

Zia-ur-Rehman, M.; Arshad, M.N.; Mubarak, S.; Khan, I.U.

doi:10.1107/S1600536810012006

organic compounds

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Volume 66| Part 5| May 2010| Page o1028

https://doi.org/10.1107/S1600536810012006

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Methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetate: a monoclinic polymorph

Muhammad Zia-ur-Rehman,^a ^* Muhammad Nadeem Arshad,^b Shafaq Mubarak ^a and Islam Ullah Khan ^b

^aApplied Chemistry Research Centre, PCSIR Laboratories Complex, Lahore 54600, Pakistan, and ^bDepartment of Chemistry, Government College University, Lahore 54000, Pakistan
^*Correspondence e-mail: rehman_pcsir@hotmail.com

(Received 29 March 2010; accepted 30 March 2010; online 10 April 2010)

In the title compound, C₁₀H₉NO₅S, the fused ring system and the planar (r.m.s. deviation = 0.0037 Å) methoxycarbonylmethyl side chain form a dihedral angle of 84.67 (10)°. The crystal structure is stabilized by intermolecular C—H⋯O hydrogen bonds. A triclinic polymorph of the title compound is already known [Siddiqui et al. (2008 ). Acta Cryst. E64, o859].

Related literature

For the synthesis and biological activity of related compounds, see: Ahmad et al. (2010 ); Zia-ur-Rehman et al. (2005 , 2006 , 2007 ). For a related structure, see: Arshad et al. (2009 ). For the triclinic polymorph, see: Siddiqui et al. (2008).

Experimental

Crystal data

C₁₀H₉NO₅S
M_r = 255.24
Monoclinic, P 2₁ /n
a = 8.9418 (4) Å
b = 12.7595 (6) Å
c = 10.3145 (5) Å
β = 107.300 (1)°
V = 1123.57 (9) Å³
Z = 4
Mo Kα radiation
μ = 0.30 mm⁻¹
T = 296 K
0.43 × 0.41 × 0.13 mm

Data collection

Bruker APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 2004 ) T_min = 0.883, T_max = 0.962
12621 measured reflections
2796 independent reflections
2022 reflections with I > 2σ(I)
R_int = 0.025

Refinement

R[F² > 2σ(F²)] = 0.039
wR(F²) = 0.115
S = 1.03
2796 reflections
155 parameters
H-atom parameters constrained
Δρ_max = 0.24 e Å⁻³
Δρ_min = −0.32 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C8—H8B⋯O1ⁱ	0.97	2.46	3.371 (3)	156
C2—H2⋯O4ⁱⁱ	0.93	2.59	3.455 (3)	155
C3—H3⋯O2ⁱⁱ	0.93	2.50	3.331 (3)	148
C10—H10C⋯O2ⁱⁱⁱ	0.96	2.52	3.419 (3)	156
Symmetry codes: (i) $[x+{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]$ ; (ii) $[-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (iii) $[-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ .

Data collection: APEX2 (Bruker, 2007 ); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009 ); software used to prepare material for publication: WinGX (Farrugia, 1999 ) and PLATON.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536810012006/bt5235sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810012006/bt5235Isup2.hkl

checkCIF report

Comment top

A triclinic polymorph (Siddiqui et al., 2008) of the title compound, methyl (1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetate (I), has already been reported. In continuation of our work on the synthesis (Zia-ur-Rehman et al., 2006; Ahmad et al., 2010), and crystal structures (Zia-ur-Rehman et al., 2007; Arshad et al., 2009) of various 1,2-benzothiazine-1,1-dioxides, we have been able to crystallize a monoclinic polymorph of the title compound. The methoxycarbonylmethyl side chain is oriented at a dihedral angle of 84.67 (10)° with respect to the fused ring system. The molecules are connected by intermolecular C–H···O interactions giving rise to a three dimentional network.

Related literature top

For the synthesis and biological activity of related compounds, see: Ahmad et al. (2010); Zia-ur-Rehman, Choudary & Ahmad (2005); Zia-ur-Rehman, Choudary et al. (2006); Zia-ur-Rehman, Choudary, Elsegood et al. (2007). For a related structure, see: Arshad et al. (2009). For the triclinic polymorph, see: Siddiqui et al. (2008).

Experimental top

The title compound was prepared following the procedure reported earlier (Zia-ur-Rehman et al., 2005). Crystals suitable for X-ray crystallography were grown in chloroform by slow evaporation at 313 K.

Structure description top

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2009).

Figures top

Fig. 1. The title molecule with the displacement ellipsoids plotted at 50% probability level.

methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetate top

Crystal data top

C₁₀H₉NO₅S	F(000) = 528
M_r = 255.24	D_x = 1.509 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 4707 reflections
a = 8.9418 (4) Å	θ = 2.7–26.7°
b = 12.7595 (6) Å	µ = 0.30 mm⁻¹
c = 10.3145 (5) Å	T = 296 K
β = 107.300 (1)°	Needles, colourless
V = 1123.57 (9) Å³	0.43 × 0.41 × 0.13 mm
Z = 4

Data collection top

Bruker APEXII CCD area-detector diffractometer	2796 independent reflections
Radiation source: fine-focus sealed tube	2022 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.025
phi and ω scans	θ_max = 28.4°, θ_min = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	h = −11→11
T_min = 0.883, T_max = 0.962	k = −16→17
12621 measured reflections	l = −13→12

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.115	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0523P)² + 0.2836P] where P = (F_o² + 2F_c²)/3
2796 reflections	(Δ/σ)_max < 0.001
155 parameters	Δρ_max = 0.24 e Å⁻³
0 restraints	Δρ_min = −0.32 e Å⁻³

Crystal data top

C₁₀H₉NO₅S	V = 1123.57 (9) Å³
M_r = 255.24	Z = 4
Monoclinic, P2₁/n	Mo Kα radiation
a = 8.9418 (4) Å	µ = 0.30 mm⁻¹
b = 12.7595 (6) Å	T = 296 K
c = 10.3145 (5) Å	0.43 × 0.41 × 0.13 mm
β = 107.300 (1)°

Data collection top

Bruker APEXII CCD area-detector diffractometer	2796 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	2022 reflections with I > 2σ(I)
T_min = 0.883, T_max = 0.962	R_int = 0.025
12621 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.039	0 restraints
wR(F²) = 0.115	H-atom parameters constrained
S = 1.03	Δρ_max = 0.24 e Å⁻³
2796 reflections	Δρ_min = −0.32 e Å⁻³
155 parameters

Special details top

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2σ(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

	x	y	z	U_iso*/U_eq
S1	0.38220 (5)	0.08616 (4)	0.63435 (4)	0.05841 (18)
O1	0.16399 (18)	0.16167 (11)	0.27984 (13)	0.0700 (4)
O2	0.33381 (18)	0.13244 (13)	0.74048 (13)	0.0744 (4)
O3	0.54303 (16)	0.05974 (16)	0.66339 (16)	0.0892 (5)
O4	0.17124 (19)	0.34008 (12)	0.54605 (16)	0.0776 (4)
O5	0.33001 (19)	0.44091 (12)	0.46863 (15)	0.0729 (4)
N1	0.3269 (2)	0.16078 (13)	0.49608 (15)	0.0602 (4)
C1	0.25915 (19)	−0.01610 (14)	0.55496 (17)	0.0491 (4)
C2	0.2399 (3)	−0.11272 (17)	0.6095 (2)	0.0649 (5)
H2	0.2951	−0.1303	0.6984	0.078*
C3	0.1358 (3)	−0.18129 (17)	0.5268 (2)	0.0720 (6)
H3	0.1196	−0.2466	0.5605	0.086*
C4	0.0549 (3)	−0.15539 (16)	0.3951 (2)	0.0681 (6)
H4	−0.0144	−0.2036	0.3413	0.082*
C5	0.0746 (2)	−0.05929 (15)	0.3415 (2)	0.0556 (4)
H5	0.0201	−0.0423	0.2523	0.067*
C6	0.17697 (18)	0.01082 (13)	0.42324 (16)	0.0449 (4)
C7	0.2156 (2)	0.11722 (15)	0.38655 (17)	0.0508 (4)
C8	0.3914 (3)	0.26501 (17)	0.4912 (2)	0.0697 (6)
H8A	0.4143	0.2735	0.4056	0.084*
H8B	0.4892	0.2714	0.5636	0.084*
C9	0.2822 (2)	0.35100 (16)	0.50537 (18)	0.0603 (5)
C10	0.2369 (3)	0.53266 (18)	0.4757 (2)	0.0805 (7)
H10A	0.1314	0.5223	0.4189	0.121*
H10B	0.2809	0.5930	0.4450	0.121*
H10C	0.2368	0.5433	0.5678	0.121*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
S1	0.0530 (3)	0.0830 (4)	0.0369 (2)	0.0002 (2)	0.00972 (18)	−0.0025 (2)
O1	0.0958 (11)	0.0643 (9)	0.0439 (7)	0.0047 (7)	0.0117 (7)	0.0109 (6)
O2	0.0837 (10)	0.0975 (11)	0.0418 (7)	−0.0028 (8)	0.0183 (7)	−0.0136 (7)
O3	0.0478 (8)	0.1463 (16)	0.0655 (10)	0.0058 (9)	0.0046 (7)	−0.0070 (10)
O4	0.0842 (10)	0.0759 (10)	0.0847 (11)	−0.0175 (8)	0.0436 (9)	0.0019 (8)
O5	0.0924 (11)	0.0655 (9)	0.0701 (9)	−0.0261 (8)	0.0383 (8)	−0.0062 (7)
N1	0.0750 (10)	0.0620 (10)	0.0416 (8)	−0.0159 (8)	0.0140 (7)	−0.0033 (7)
C1	0.0490 (9)	0.0595 (10)	0.0414 (8)	0.0098 (8)	0.0176 (7)	0.0036 (7)
C2	0.0748 (13)	0.0683 (13)	0.0589 (12)	0.0215 (10)	0.0312 (10)	0.0200 (10)
C3	0.0869 (15)	0.0536 (12)	0.0892 (16)	0.0044 (11)	0.0471 (13)	0.0101 (11)
C4	0.0695 (13)	0.0585 (12)	0.0837 (15)	−0.0092 (10)	0.0340 (11)	−0.0112 (11)
C5	0.0519 (10)	0.0594 (11)	0.0543 (10)	0.0007 (8)	0.0139 (8)	−0.0039 (8)
C6	0.0437 (8)	0.0503 (9)	0.0416 (8)	0.0061 (7)	0.0140 (7)	0.0016 (7)
C7	0.0589 (10)	0.0548 (10)	0.0387 (9)	0.0022 (8)	0.0146 (8)	−0.0011 (7)
C8	0.0799 (14)	0.0725 (14)	0.0637 (12)	−0.0248 (11)	0.0319 (11)	−0.0117 (10)
C9	0.0734 (13)	0.0662 (12)	0.0434 (10)	−0.0248 (10)	0.0203 (9)	−0.0088 (8)
C10	0.1110 (19)	0.0673 (14)	0.0676 (14)	−0.0142 (13)	0.0335 (13)	−0.0033 (11)

Geometric parameters (Å, º) top

S1—O3	1.4196 (15)	C3—C4	1.376 (3)
S1—O2	1.4199 (14)	C3—H3	0.9300
S1—N1	1.6630 (16)	C4—C5	1.378 (3)
S1—C1	1.7457 (19)	C4—H4	0.9300
O1—C7	1.202 (2)	C5—C6	1.375 (2)
O4—C9	1.194 (2)	C5—H5	0.9300
O5—C9	1.319 (2)	C6—C7	1.478 (3)
O5—C10	1.451 (3)	C8—C9	1.505 (3)
N1—C7	1.381 (2)	C8—H8A	0.9700
N1—C8	1.456 (3)	C8—H8B	0.9700
C1—C6	1.382 (2)	C10—H10A	0.9600
C1—C2	1.387 (3)	C10—H10B	0.9600
C2—C3	1.374 (3)	C10—H10C	0.9600
C2—H2	0.9300

O3—S1—O2	117.25 (9)	C6—C5—H5	120.8
O3—S1—N1	109.94 (10)	C4—C5—H5	120.8
O2—S1—N1	110.00 (10)	C5—C6—C1	120.23 (17)
O3—S1—C1	112.28 (10)	C5—C6—C7	127.21 (16)
O2—S1—C1	112.24 (9)	C1—C6—C7	112.55 (15)
N1—S1—C1	92.32 (8)	O1—C7—N1	123.13 (17)
C9—O5—C10	116.58 (17)	O1—C7—C6	127.78 (17)
C7—N1—C8	122.39 (16)	N1—C7—C6	109.08 (15)
C7—N1—S1	115.42 (13)	N1—C8—C9	112.79 (16)
C8—N1—S1	122.19 (14)	N1—C8—H8A	109.0
C6—C1—C2	121.73 (18)	C9—C8—H8A	109.0
C6—C1—S1	110.62 (13)	N1—C8—H8B	109.0
C2—C1—S1	127.65 (15)	C9—C8—H8B	109.0
C3—C2—C1	117.17 (19)	H8A—C8—H8B	107.8
C3—C2—H2	121.4	O4—C9—O5	125.2 (2)
C1—C2—H2	121.4	O4—C9—C8	125.44 (19)
C2—C3—C4	121.4 (2)	O5—C9—C8	109.32 (17)
C2—C3—H3	119.3	O5—C10—H10A	109.5
C4—C3—H3	119.3	O5—C10—H10B	109.5
C3—C4—C5	121.2 (2)	H10A—C10—H10B	109.5
C3—C4—H4	119.4	O5—C10—H10C	109.5
C5—C4—H4	119.4	H10A—C10—H10C	109.5
C6—C5—C4	118.33 (19)	H10B—C10—H10C	109.5

O3—S1—N1—C7	115.77 (16)	C2—C1—C6—C5	−1.0 (3)
O2—S1—N1—C7	−113.66 (15)	S1—C1—C6—C5	179.06 (13)
C1—S1—N1—C7	1.03 (15)	C2—C1—C6—C7	179.97 (16)
O3—S1—N1—C8	−64.37 (18)	S1—C1—C6—C7	0.06 (18)
O2—S1—N1—C8	66.20 (18)	C8—N1—C7—O1	0.0 (3)
C1—S1—N1—C8	−179.10 (16)	S1—N1—C7—O1	179.84 (15)
O3—S1—C1—C6	−113.27 (13)	C8—N1—C7—C6	179.00 (16)
O2—S1—C1—C6	112.14 (13)	S1—N1—C7—C6	−1.14 (19)
N1—S1—C1—C6	−0.60 (13)	C5—C6—C7—O1	0.7 (3)
O3—S1—C1—C2	66.84 (19)	C1—C6—C7—O1	179.61 (18)
O2—S1—C1—C2	−67.76 (18)	C5—C6—C7—N1	−178.26 (17)
N1—S1—C1—C2	179.51 (17)	C1—C6—C7—N1	0.6 (2)
C6—C1—C2—C3	0.3 (3)	C7—N1—C8—C9	77.7 (2)
S1—C1—C2—C3	−179.82 (14)	S1—N1—C8—C9	−102.1 (2)
C1—C2—C3—C4	0.4 (3)	C10—O5—C9—O4	−1.6 (3)
C2—C3—C4—C5	−0.4 (3)	C10—O5—C9—C8	179.77 (17)
C3—C4—C5—C6	−0.4 (3)	N1—C8—C9—O4	16.0 (3)
C4—C5—C6—C1	1.0 (3)	N1—C8—C9—O5	−165.36 (16)
C4—C5—C6—C7	179.88 (17)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C8—H8B···O1ⁱ	0.97	2.46	3.371 (3)	156
C2—H2···O4ⁱⁱ	0.93	2.59	3.455 (3)	155
C3—H3···O2ⁱⁱ	0.93	2.50	3.331 (3)	148
C10—H10C···O2ⁱⁱⁱ	0.96	2.52	3.419 (3)	156

Symmetry codes: (i) x+1/2, −y+1/2, z+1/2; (ii) −x+1/2, y−1/2, −z+3/2; (iii) −x+1/2, y+1/2, −z+3/2.

Experimental details

Crystal data
Chemical formula	C₁₀H₉NO₅S
M_r	255.24
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	296
a, b, c (Å)	8.9418 (4), 12.7595 (6), 10.3145 (5)
β (°)	107.300 (1)
V (Å³)	1123.57 (9)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	0.30
Crystal size (mm)	0.43 × 0.41 × 0.13

Data collection
Diffractometer	Bruker APEXII CCD area-detector
Absorption correction	Multi-scan (SADABS; Sheldrick, 2004)
T_min, T_max	0.883, 0.962
No. of measured, independent and observed [I > 2σ(I)] reflections	12621, 2796, 2022
R_int	0.025
(sin θ/λ)_max (Å⁻¹)	0.668

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.039, 0.115, 1.03
No. of reflections	2796
No. of parameters	155
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.24, −0.32

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), WinGX (Farrugia, 1999) and PLATON (Spek, 2009).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C8—H8B···O1ⁱ	0.97	2.46	3.371 (3)	155.5
C2—H2···O4ⁱⁱ	0.93	2.5900	3.455 (3)	155
C3—H3···O2ⁱⁱ	0.93	2.5000	3.331 (3)	148
C10—H10C···O2ⁱⁱⁱ	0.96	2.5200	3.419 (3)	156

Symmetry codes: (i) x+1/2, −y+1/2, z+1/2; (ii) −x+1/2, y−1/2, −z+3/2; (iii) −x+1/2, y+1/2, −z+3/2.

Acknowledgements

The authors are grateful to PCSIR Laboratories Complex, Lahore, Pakistan, for the provision of necessary chemicals and to the Higher Education Commission of Pakistan for a grant for the purchase of the diffractometer.

References

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ISSN: 2056-9890

Volume 66| Part 5| May 2010| Page o1028

https://doi.org/10.1107/S1600536810012006

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organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Methyl 2-(1,1,3-trioxo-2,3-di­hydro-1,2-benzo­thia­zol-2-yl)acetate: a monoclinic polymorph

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

Acknowledgements

References

organic compounds

Methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetate: a monoclinic polymorph