Two crystalline modifications of 2-hydroxycyclopent-2-enone
Gerrard, Juliet A.; Meade, Susie J.; Morris, Jonathan C.; Steel, Peter J.; Acta Crystallographica Section C 56 (2000) 1251–1253; doi:10.1107/S0108270100009550

data_2011410
_publ_section_title
;
 Two crystalline modifications of 2-hydroxycyclopent-2-enone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1251
_journal_page_last               1253
_journal_paper_doi               10.1107/S0108270100009550
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C5 H6 O2'
_chemical_formula_sum            'C5 H6 O2'
_chemical_formula_weight         98.10
_chemical_name_common            3-Hydroxycyclopent-2-enone
_chemical_name_systematic
;
  3-Hydroxycyclopent-2-enone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.370(5)
_cell_length_b                   8.971(8)
_cell_length_c                   9.920(9)
_cell_measurement_reflns_used    1694
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.1
_cell_volume                     477.9(8)
_computing_cell_refinement       'SAINT  (Siemens 1999)'
_computing_data_collection       'SMART (Siemens 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Exposures over 0.5\%  \f or \w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0325
_diffrn_reflns_av_sigmaI/netI    .0322
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5395
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .106
_exptl_absorpt_correction_T_max  .968
_exptl_absorpt_correction_T_min  .806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_size_max          .68
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .01
_refine_diff_density_max         .116
_refine_diff_density_min         -.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.4(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .977
_refine_ls_R_factor_all          .0451
_refine_ls_R_factor_gt           .0315
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0411P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0697
_reflns_number_gt                674
_reflns_number_total             835
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1148.cif
_cod_data_source_block           3sm1
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2011410
_cod_database_fobs_code          2011410