Crystal structure of 4,5-dimethyl-1,3-dioxol-2-one
Chandrasekaran, Chandru P.; Donahue, James P.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022009239

data_2244197
_publ_section_title
;
 Crystal structure of 4,5-dimethyl-1,3-dioxol-2-one
;
_journal_coeditor_code           GG4011
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022009239
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C5 H6 O3'
_chemical_formula_moiety         'C5 H6 O3'
_chemical_formula_sum            'C5 H6 O3'
_chemical_formula_weight         114.10
_chemical_name_systematic
;
4,5-Dimethyl-1,3-dioxol-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 93.523(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8283(10)
_cell_length_b                   10.972(2)
_cell_length_c                   6.1096(10)
_cell_measurement_reflns_used    2113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2925
_cell_measurement_theta_min      3.233
_cell_volume                     256.14(9)
_computing_cell_refinement
;
SMART (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\p and \o scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2310
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         3.341
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             120
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.211
_refine_ls_extinction_coef       0.22(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0345P)^2^+0.0767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                617
_reflns_number_total             636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gg4011sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        256.15(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2244197
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              56847
_shelx_res_checksum              77933