4-Chloro-3-ethylphenol
Majer, Sean H.; Tanski, Joseph M.; Acta Crystallographica Section E 70 (2014) o801–; doi:10.1107/S1600536814013919

data_2239720
_publ_section_title
;
 4-Chloro-3-ethylphenol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o801
_journal_paper_doi               10.1107/S1600536814013919
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H9 Cl O'
_chemical_formula_moiety         'C8 H9 Cl O'
_chemical_formula_sum            'C8 H9 Cl O'
_chemical_formula_weight         156.60
_chemical_name_common            4-chloro-3-ethylphenol
_chemical_name_systematic        4-chloro-3-ethylphenol
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                78.3630(10)
_cell_angle_beta                 78.7620(10)
_cell_angle_gamma                80.3550(10)
_cell_formula_units_Z            4
_cell_length_a                   7.5580(7)
_cell_length_b                   8.6854(8)
_cell_length_c                   12.2520(11)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.71
_cell_volume                     765.72(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), OLEX2 (Dolomanov <i>et al.</i>, 2009)
and Mercury
(Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17904
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0336P)^2^+0.7510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                4176
_reflns_number_total             4656
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zs2303sup1.cif
_cod_data_source_block           I
_cod_database_code               2239720
_cod_database_fobs_code          2239720