The amino alcohol MeN(CH~2~CMe~2~OH)~2~
Lutter, Michael; Gock, Vinusuya; Jurkschat, Klaus; IUCrData 2 (2017) x170799–; doi:10.1107/S2414314617007994

data_1546728
_publ_section_title
;
 The amino alcohol MeN(CH~2~CMe~2~OH)~2~
;
_journal_coeditor_code           BT4050
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170799
_journal_paper_doi               10.1107/S2414314617007994
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C9 H21 N O2'
_chemical_formula_moiety         'C9 H21 N O2'
_chemical_formula_sum            'C9 H21 N O2'
_chemical_formula_weight         175.27
_chemical_name_common            MeN(CH~2~CMe~2~OH)~2~
_chemical_name_systematic
;
1-[(2-Hydroxy-2-methylpropyl)methylamino]-2-methylpropan-2-ol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.152(2)
_cell_length_b                   9.8983(16)
_cell_length_c                   15.9939(19)
_cell_measurement_reflns_used    1703
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.2151
_cell_measurement_theta_min      2.4149
_cell_volume                     2240.4(5)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w und \y scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8013
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       column
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.148
_refine_ls_abs_structure_details
;
Flack x determined using 585 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons  <i>et al.</i>, 2013).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                1763
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4050sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2240.5(5)
_cod_database_code               1546728
_cod_database_fobs_code          1546728
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              45307
_shelx_res_checksum              79894