2-Methyl-2-nitropropyl methanesulfonate
Wei Zhou; Chun-Nian Xia; Wen Feng; Wei-Xiao Hu; Acta Crystallographica Section E 61 (2005) o2523–o2524; doi:10.1107/S160053680501799X

data_2206505
_publ_section_title
;
 2-Methyl-2-nitropropyl methanesulfonate
;
_journal_coeditor_code           OB6532
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2523
_journal_page_last               o2524
_journal_paper_doi               10.1107/S160053680501799X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C5 H11 N O5 S'
_chemical_formula_moiety         'C5 H11 N O5 S'
_chemical_formula_sum            'C5 H11 N O5 S'
_chemical_formula_weight         197.21
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.652(2)
_cell_length_b                   19.808(9)
_cell_length_c                   20.934(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.21
_cell_measurement_theta_min      9.72
_cell_volume                     3588(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -1
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_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.75
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
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_exptl_crystal_size_mid          0.40
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_refine_ls_abs_structure_details 'Flack (1983), no Friedel pair'
_refine_ls_abs_structure_Flack   -0.02(13)
_refine_ls_extinction_coef       0.00104(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+2.7911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                796
_reflns_number_total             861
_reflns_threshold_expression     I>2\s(I)
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