2-(Naphthalen-1-yl)ethanol
Garozzo, Lee Ann; Nazarenko, Alexander Y.; IUCrData 1 (2016) x160423–; doi:10.1107/S2414314616004235

data_1542900
_publ_section_title
;
 2-(Naphthalen-1-yl)ethanol
;
_journal_coeditor_code           HB4026
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160423
_journal_paper_doi               10.1107/S2414314616004235
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H12 O'
_chemical_formula_moiety         'C12 H12 O'
_chemical_formula_sum            'C12 H12 O'
_chemical_formula_weight         172.22
_chemical_name_common            2-(naphthalen-1-yl)ethanol
_chemical_name_systematic        2-(Naphthalen-1-yl)ethanol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8022(6)
_cell_length_b                   14.9047(9)
_cell_length_c                   12.6430(7)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      78.65
_cell_measurement_theta_min      3.50
_cell_volume                     1847.13(19)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60021
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.850
_diffrn_reflns_theta_min         2.965
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.7756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.438
_exptl_crystal_size_min          0.222
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.160
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1786 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0419P)^2^+0.2448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3893
_reflns_number_total             3937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4026sup1.cif
_cod_data_source_block           I
_cod_database_code               1542900
_cod_database_fobs_code          1542900
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.878
_shelx_hkl_checksum              68166
_shelx_res_checksum              71543