4-Chloro-2-(morpholinomethyl)phenol
Hoong-Kun Fun; S. Shanmuga Sundara Raj; Kandasamy Chinnakali; Jing-Zhi Tian; Zhen Shen; Jin-Qi Zhang; Xiao-Zeng You; Acta Crystallographica Section C 55 (1999) 1843–1845; doi:10.1107/S0108270199009907

data_2009151
_publ_section_title
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 4-Chloro-2-(morpholinomethyl)phenol
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1843
_journal_page_last               1845
_journal_paper_doi               10.1107/S0108270199009907
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C11 H14 Cl N O2'
_chemical_formula_weight         227.68
_chemical_name_systematic
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4-Chloro-2-(n-morpholinomethyl)-1-phenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.4270(10)
_cell_angle_beta                 88.5480(10)
_cell_angle_gamma                88.6040(10)
_cell_formula_units_Z            4
_cell_length_a                   9.34100(10)
_cell_length_b                   9.87820(10)
_cell_length_c                   12.4671(2)
_cell_measurement_reflns_used    5089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.60
_cell_measurement_theta_min      2.06
_cell_volume                     1148.53(3)
_computing_cell_refinement       'SAINT (Siemens, 1996b)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15271
_diffrn_reflns_theta_full        38.61
_diffrn_reflns_theta_max         38.61
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.436
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         11354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.154
_refine_ls_R_factor_gt           0.065
_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^)+(0.0860P)^2^+0.0027P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.205
_reflns_number_gt                4827
_reflns_number_total             11354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1421.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2009151