Cyclotene Hydrate, C~6~H~8~O~2~.H~2~O
Fayle, Siân E.; Gerrard, Juliet A.; Nursten, Harry E.; Steel, Peter J.; Acta Crystallographica Section C 54 (1998) 404–405; doi:10.1107/S0108270197013632

data_2007133
_publ_section_title
;
 Cyclotene Hydrate, C~6~H~8~O~2~.H~2~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              404
_journal_page_last               405
_journal_paper_doi               10.1107/S0108270197013632
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H8 O2, H2 O'
_chemical_formula_sum            'C6 H10 O3'
_chemical_formula_weight         130.14
_chemical_name_common            'cyclotene hydrate'
_chemical_name_systematic        '2-Hydroxy-3-methylcyclopent-2-enone hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                111.5290(10)
_cell_angle_beta                 95.615(2)
_cell_angle_gamma                106.786(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8829(2)
_cell_length_b                   6.9979(3)
_cell_length_c                   7.8655(3)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.86
_cell_volume                     328.45(2)
_computing_cell_refinement       'SAINT  (Siemens 1995)'
_computing_data_collection       'SMART (Siemens 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL93
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'Exposures over 0.3\%  \f or \w rotation'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3259
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w = 1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.1170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                1152
_reflns_number_total             1258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1197.cif
_cod_data_source_block           cyclotene
_cod_database_code               2007133