Insights into the crystal structure, polymorphism and thermal behavior of menthol optical isomers and racemates
Corvis, Yohann; Négrier, Philippe; Massip, Stéphane; Leger, Jean-Michel; Espeau, Philippe; CrystEngComm 14 (2012) 7055–; doi:10.1039/c2ce26025e

data_7238525
_publ_section_title
;
 Insights into the crystal structure, polymorphism and thermal behavior of
 menthol optical isomers and racemates
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              7055
_journal_paper_doi               10.1039/c2ce26025e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C10 H20 O'
_chemical_formula_weight         156.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.498(5)
_cell_angle_beta                 99.008(6)
_cell_angle_gamma                103.867(6)
_cell_formula_units_Z            6
_cell_length_a                   11.9521(10)
_cell_length_b                   12.4769(12)
_cell_length_c                   12.7864(10)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      6.57
_cell_volume                     1561.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22552
_diffrn_reflns_theta_full        72.13
_diffrn_reflns_theta_max         72.13
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.9332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.3540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                3832
_reflns_number_total             5639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26025e.txt
_cod_data_source_block           DLment
_cod_original_cell_volume        1561.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238525