5-[2-(Hydroxymethyl)phenyl]-<i>N</i>,<i>N</i>-dimethylpent-4-ynamide
Bats, Jan W.; Schäfer, Sascha; Hashmi, A. Stephen K.; Acta Crystallographica Section E 62 (2006) o179–o181; doi:10.1107/S1600536805040833

data_2207908
_publ_section_title
;
 5-[2-(Hydroxymethyl)phenyl]-<i>N</i>,<i>N</i>-dimethylpent-4-ynamide
;
_journal_coeditor_code           SU6255
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o179
_journal_page_last               o181
_journal_paper_doi               10.1107/S1600536805040833
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H17 N O2'
_chemical_formula_moiety         'C14 H17 N O2'
_chemical_formula_sum            'C14 H17 N O2'
_chemical_formula_weight         231.29
_chemical_name_systematic
;
5-[2-(Hydroxymethyl)phenyl]-N,N-dimethylpent-4-ynamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.166(2)
_cell_length_b                   12.9093(14)
_cell_length_c                   27.669(5)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     5059.9(13)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      161(2)
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_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         28.2
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.36
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_refine_diff_density_min         -0.232
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0726
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4295
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_reflns_threshold_expression     I>2\s(I)
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_cod_original_cell_volume        5060.1(14)
_cod_database_code               2207908
_cod_database_fobs_code          2207908