Crystal structure of (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(morpholin-4-yl)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
Outouch, Rachid; Oubaassine, Saadia; Ait Ali, Mustapha; El Firdoussi, Larbi; Spannenberg, Anke; Acta Crystallographica Section E 71 (2015) 79–81; doi:10.1107/S2056989014027169

data_2240320
_publ_section_title
;
 Crystal structure of
 (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(morpholin-4-yl)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
;
_journal_coeditor_code           RZ5144
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              79
_journal_page_last               81
_journal_paper_doi               10.1107/S2056989014027169
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H25 N O3'
_chemical_formula_moiety         'C14 H25 N O3'
_chemical_formula_sum            'C14 H25 N O3'
_chemical_formula_weight         255.35
_chemical_name_systematic
(1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(Morpholin-4-yl)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.2083(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.33000(10)
_cell_length_b                   22.0241(5)
_cell_length_c                   10.1179(2)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.74
_cell_volume                     1404.74(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.849
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.284
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.154
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3097 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.21(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0479P)^2^+0.1776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                6514
_reflns_number_total             6792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5144sup1.cif
_cod_data_source_block           I
_cod_database_code               2240320
_cod_database_fobs_code          2240320
_shelx_hkl_checksum              82986
_shelx_res_checksum              88150
_shelxl_version_number           2.014